ChemSpider 2D Image | 3-Chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile | C13H7Cl2NO2

3-Chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile

  • Molecular FormulaC13H7Cl2NO2
  • Average mass280.106 Da
  • Monoisotopic mass278.985382 Da
  • ChemSpider ID9833904

More details:

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

3-Chlor-4-(4-chlor-2-hydroxyphenoxy)benzonitril [German] [ACD/IUPAC Name]
3-Chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile [ACD/IUPAC Name]
3-Chloro-4-(4-chloro-2-hydroxyphénoxy)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-chloro-4-(4-chloro-2-hydroxyphenoxy)- [ACD/Index Name]
871103-53-6 [RN]
CHEMBL200450

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

Density: 1.5±0.1 g/cm3
Boiling Point: 368.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 176.9±27.9 °C
Index of Refraction: 1.665
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1719.64
ACD/KOC (pH 5.5): 7192.08
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1208.03
ACD/KOC (pH 7.4): 5052.37
Polar Surface Area: 53 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 185.6±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  29.8
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-011  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.237E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.9427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0828  (months      )
   Biowin4 (Primary Survey Model) :   3.1645  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2716
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2823
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5530 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6745
      Log Koc:  3.829 

 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 = 1.645 (BCF = 44.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.711E+006  hours   (1.963E+005 days)
    Half-Life from Model Lake : 5.139E+007  hours   (2.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00162         16.5         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.935           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement