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Search term: 64985-85-9 (Found by approved synonym)
ChemSpider 2D Image | 2,5-Dichlorobenzoyl Cyanide | C8H3Cl2NO

2,5-Dichlorobenzoyl Cyanide

  • Molecular FormulaC8H3Cl2NO
  • Average mass200.021 Da
  • Monoisotopic mass198.959167 Da
  • ChemSpider ID2285260

More details:

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

(2,5-Dichlorophenyl)(oxo)acetonitrile [ACD/IUPAC Name]
(2,5-Dichlorophényl)(oxo)acétonitrile [French] [ACD/IUPAC Name]
(2,5-Dichlorphenyl)(oxo)acetonitril [German] [ACD/IUPAC Name]
2,5-Dichlorobenzoyl Cyanide
265-298-9 [EINECS]
64985-85-9 [RN]
Benzeneacetonitrile, 2,5-dichloro-α-oxo- [ACD/Index Name]
NCVR BG EG [WLN]
"2,5-DICHLOROBENZOYL CYANIDE"
(2,5-dichlorophenyl)oxoacetonitrile
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 303.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.6±25.1 °C
Index of Refraction: 1.580
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.63
ACD/KOC (pH 5.5): 577.57
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.63
ACD/KOC (pH 7.4): 577.57
Polar Surface Area: 41 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 138.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000221  (Modified Grain method)
    Subcooled liquid VP: 0.000949 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):  1260
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2875
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1541
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.127 Pa (0.000949 mm Hg)
  Log Koa (Koawin est  ): 5.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-005 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000856 
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3651 E-12 cm3/molecule-sec
      Half-Life =    29.298 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.56
      Log Koc:  1.704 

 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 = 0.450 (BCF = 2.818)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      691.5  hours   (28.81 days)
    Half-Life from Model Lake :       7662  hours   (319.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.56            703          1000       
   Water     39.1            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 767 hr

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