ChemSpider 2D Image | MFCD00000891 | C7D7Cl

MFCD00000891

  • Molecular FormulaC7D7Cl
  • Average mass133.627 Da
  • Monoisotopic mass133.067566 Da
  • ChemSpider ID2006308
  • Non-standard isotope - Non-standard isotope


More details:






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

[Chlor(2H2)methyl](2H5)benzol [German] [ACD/IUPAC Name]
[Chloro(2H2)methyl](2H5)benzene [ACD/IUPAC Name]
[Chloro(2H2)méthyl](2H5)benzène [French] [ACD/IUPAC Name]
261-790-2 [EINECS]
59502-05-5 [RN]
Benzene-1,2,3,4,5-d5, 6-(chloromethyl-d2)- [ACD/Index Name]
Benzyl chloride-d7
Benzyl-d7 Chloride
MFCD00000891
α-Chlorotoluene-d7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

217336_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 179.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.63
ACD/KOC (pH 5.5): 649.35
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.63
ACD/KOC (pH 7.4): 649.35
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 117.1±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) =  2.79
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  1.23E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1030
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  525 mg/L (25 deg C)
        Exper. Ref:  OHNISHI,R & TANABE,K (1971)
     Water Sol (Exper. database match) =  20 mg/L ( deg C)
        Exper. Ref:  TALIAN,SF ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.29 mg/L
    Wat Sol (Exper. database match) =  525.00
       Exper. Ref:  OHNISHI,R & TANABE,K (1971)
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  TALIAN,SF ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-003  atm-m3/mole
   Group Method:   3.97E-004  atm-m3/mole
   Exper Database: 4.12E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -1.774  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3220
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5551
 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):  164 Pa (1.23 mm Hg)
  Log Koa (Koawin est  ): 4.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-008 
       Octanol/air (Koa) model:  2.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-007 
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3659 E-12 cm3/molecule-sec
      Half-Life =     4.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000412 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.747  hours
    Half-Life from Model Lake :      124.3  hours   (5.18 days)

 Removal In Wastewater Treatment:
    Total removal:              17.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:               15.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            88.5         1000       
   Water     27.1            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 296 hr




                    

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