ChemSpider 2D Image | 5-(2-Aminoethyl)-2-chlorophenol | C8H10ClNO

5-(2-Aminoethyl)-2-chlorophenol

  • Molecular FormulaC8H10ClNO
  • Average mass171.624 Da
  • Monoisotopic mass171.045090 Da
  • ChemSpider ID170997

More details:

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

5-(2-Aminoethyl)-2-chlorophenol [ACD/IUPAC Name]
5-(2-Aminoéthyl)-2-chlorophénol [French] [ACD/IUPAC Name]
5-(2-Aminoethyl)-2-chlorphenol [German] [ACD/IUPAC Name]
Phenol, 5-(2-aminoethyl)-2-chloro- [ACD/Index Name]
144181-26-0 [RN]
2-(4-chloro-3-hydroxyphenyl)ethylamine
2-Chpea
MFCD28047762

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

Density: 1.3±0.1 g/cm3
Boiling Point: 284.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 126.1±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 46 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 136.3±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000432  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  1.22e+005
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-011  atm-m3/mole
   Group Method:   1.90E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.997E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8077
   Biowin2 (Non-Linear Model)     :   0.7598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3236
   Biowin6 (MITI Non-Linear Model):   0.1444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3097
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 10.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.00303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1519 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 0.457 (BCF = 2.862)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.037E+007  hours   (1.682E+006 days)
    Half-Life from Model Lake : 4.404E+008  hours   (1.835E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000218        4.49         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement