ChemSpider 2D Image | DI2800000 | C7H4ClN

DI2800000

  • Molecular FormulaC7H4ClN
  • Average mass137.566 Da
  • Monoisotopic mass137.003220 Da
  • ChemSpider ID11663

More details:

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

210-765-4 [EINECS]
4-Chlorbenzolcarbonitril
4-Chlorbenzonitril [German] [ACD/IUPAC Name]
4-Chlorobenzonitrile [ACD/IUPAC Name]
4-Chlorobenzonitrile [French] [ACD/IUPAC Name]
623-03-0 [RN]
Benzonitrile, 4-chloro- [ACD/Index Name]
DI2800000
MFCD00001813 [MDL number]
p-chlorobenzonitrile
More...

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

115622_ALDRICH [DBID]
23650_FLUKA [DBID]
4Z0HGP3A8A [DBID]
AI3-00492 [DBID]
AIDS018397 [DBID]
AIDS-018397 [DBID]
CCRIS 4693 [DBID]
NSC 6111 [DBID]
NSC6111 [DBID]
ZINC00157255 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 86.2±14.8 °C
Index of Refraction: 1.563
Molar Refractivity: 36.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.18
ACD/KOC (pH 5.5): 445.06
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.18
ACD/KOC (pH 7.4): 445.06
Polar Surface Area: 24 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 111.2±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) =  2.18
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.022  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  223 deg C
    Subcooled liquid VP: 0.105 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):  361.9
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-005  atm-m3/mole
   Group Method:   3.79E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -2.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4136
   Biowin6 (MITI Non-Linear Model):   0.2788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 5.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  4.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  3.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2422 E-12 cm3/molecule-sec
      Half-Life =    44.163 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.32  hours
    Half-Life from Model Lake :      309.1  hours   (12.88 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.5             1.06e+003    1000       
   Water     21.9            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 870 hr

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