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Search term: 1813-33-8 (Found by approved synonym)
ChemSpider 2D Image | 3-Chloro-4-cyanobenzotrifluoride | C8H3ClF3N

3-Chloro-4-cyanobenzotrifluoride

  • Molecular FormulaC8H3ClF3N
  • Average mass205.564 Da
  • Monoisotopic mass204.990616 Da
  • ChemSpider ID2018142

More details:

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

1813-33-8 [RN]
2-Chlor-4-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
2-Chloro-4-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
3-Chloro-4-cyanobenzotrifluoride
3-Chloro-4-cyano-benzotrifluoride
Benzonitrile, 2-chloro-4-(trifluoromethyl)- [ACD/Index Name]
NCR BG DXFFF [WLN]
[1813-33-8] [RN]
2-​chloro-​4-​(trifluoromethyl)​benzonitrile
More...

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

MFCD00084939 [DBID]
567620_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00165075 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 230.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 92.9±27.3 °C
Index of Refraction: 1.485
Molar Refractivity: 41.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.66
ACD/KOC (pH 5.5): 1260.73
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.66
ACD/KOC (pH 7.4): 1260.73
Polar Surface Area: 24 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 143.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0602  (Modified Grain method)
    Subcooled liquid VP: 0.0797 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):  45.65
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.567E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -1.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9430  (months      )
   Biowin4 (Primary Survey Model) :   3.0462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2552
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  10.6 Pa (0.0797 mm Hg)
  Log Koa (Koawin est  ): 5.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  2.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  2.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0367 E-12 cm3/molecule-sec
      Half-Life =   291.837 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 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 = 1.724 (BCF = 52.91)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000335 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.969  hours
    Half-Life from Model Lake :      163.5  hours   (6.813 days)

 Removal In Wastewater Treatment:
    Total removal:              19.24  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.56  percent
    Total to Air:               12.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.22            7e+003       1000       
   Water     11              1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.396           1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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