ChemSpider 2D Image | 5-(4-Amino-2-chlorophenyl)-2-furanmethanol | C11H10ClNO2

5-(4-Amino-2-chlorophenyl)-2-furanmethanol

  • Molecular FormulaC11H10ClNO2
  • Average mass223.656 Da
  • Monoisotopic mass223.040009 Da
  • ChemSpider ID2251782

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

[5-(4-Amino-2-chlorophenyl)-2-furyl]methanol [ACD/IUPAC Name]
[5-(4-Amino-2-chlorophényl)-2-furyl]méthanol [French] [ACD/IUPAC Name]
[5-(4-Amino-2-chlorphenyl)-2-furyl]methanol [German] [ACD/IUPAC Name]
2-Furanmethanol, 5-(4-amino-2-chlorophenyl)- [ACD/Index Name]
5-(4-Amino-2-chlorophenyl)-2-furanmethanol
874468-54-9 [RN]
(5-(4-amino-2-chlorophenyl)furan-2-yl)methanol
[5-(4-amino-2-chlorophenyl)-2-furyl]methan-1-ol
[5-(4-amino-2-chlorophenyl)furan-2-yl]methanol
[5-(4-Amino-2-chloro-phenyl)-furan-2-yl]-methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13015639 [DBID]
MFCD05843273 [DBID]
ZINC04298857 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 368.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 176.6±26.5 °C
Index of Refraction: 1.628
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.99
ACD/KOC (pH 5.5): 264.18
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 264.93
Polar Surface Area: 59 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 165.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
    Subcooled liquid VP: 6.69E-007 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):  730.1
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6593.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1957
 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):  8.92E-005 Pa (6.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8580 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.5
      Log Koc:  2.157 

 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 = 0.141 (BCF = 1.384)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+008  hours   (8.368E+006 days)
    Half-Life from Model Lake : 2.191E+009  hours   (9.128E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000103        2.12         1000       
   Water     24.2            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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