Found 1 result

Search term: 17609-80-2 (Found by approved synonym)
ChemSpider 2D Image | 4-Amino-3-chlorophenol | C6H6ClNO

4-Amino-3-chlorophenol

  • Molecular FormulaC6H6ClNO
  • Average mass143.571 Da
  • Monoisotopic mass143.013794 Da
  • ChemSpider ID78647

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17609-80-2 [RN]
241-583-3 [EINECS]
4-Amino-3-chlorophenol [ACD/IUPAC Name]
4-Amino-3-chlorophénol [French] [ACD/IUPAC Name]
4-Amino-3-chlorphenol [German] [ACD/IUPAC Name]
Phenol, 4-amino-3-chloro- [ACD/Index Name]
(2-chloro-4-hydroxy-phenyl)-carbamic acid phenyl ester
[17609-80-2] [RN]
18368-76-8 [RN]
2-Chloro-4-hydroxyaniline
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2802558 [DBID]
CCRIS 4693 [DBID]
MFCD00143110 [DBID]
ZINC00395500 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 287.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 127.6±23.2 °C
Index of Refraction: 1.651
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.37
ACD/KOC (pH 5.5): 158.92
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 157.90
Polar Surface Area: 46 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 102.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00372 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.407e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3788
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0496
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5496 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.077E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00298         6.66         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00372 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.407e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3788
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0496
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5496 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.077E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00298         6.66         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement