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Search term: 60702-69-4 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-4-fluorobenzonitrile | C7H3ClFN

2-Chloro-4-fluorobenzonitrile

  • Molecular FormulaC7H3ClFN
  • Average mass155.557 Da
  • Monoisotopic mass154.993805 Da
  • ChemSpider ID98019

More details:

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

262-384-8 [EINECS]
2-Chlor-4-fluorbenzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-fluorobenzonitrile [ACD/IUPAC Name]
2-Chloro-4-fluorobenzonitrile [French] [ACD/IUPAC Name]
60702-69-4 [RN]
6323034 [Beilstein]
Benzonitrile, 2-chloro-4-fluoro- [ACD/Index Name]
NCR BG DF [WLN]
[60702-69-4] [RN]
262-384-8MFCD00042523
More...

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

MFCD00042523 [DBID]
344265_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00155282 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 233.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 95.0±21.8 °C
Index of Refraction: 1.537
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.37
ACD/KOC (pH 5.5): 446.85
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.37
ACD/KOC (pH 7.4): 446.85
Polar Surface Area: 24 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 116.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Modified Grain method)
    Subcooled liquid VP: 0.131 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):  357.9
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-005  atm-m3/mole
   Group Method:   1.07E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -2.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0119
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 5.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  3.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3034 E-12 cm3/molecule-sec
      Half-Life =    35.257 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 1.136 (BCF = 13.69)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.097  hours
    Half-Life from Model Lake :      192.9  hours   (8.038 days)

 Removal In Wastewater Treatment:
    Total removal:               7.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                5.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.95            846          1000       
   Water     20.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 887 hr

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