ChemSpider 2D Image | CHLOROMETHANE (13C) | 13CH3Cl

CHLOROMETHANE (13C)

  • Molecular Formula13CH3Cl
  • Average mass51.480 Da
  • Monoisotopic mass50.995682 Da
  • ChemSpider ID17341109

  • Non-standard isotope - Non-standard isotope

More details:

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

19961-13-8 [RN]
Chlor(13C)methan [German] [ACD/IUPAC Name]
Chloro(13C)methane [ACD/IUPAC Name]
Chloro(13C)méthane [French] [ACD/IUPAC Name]
CHLOROMETHANE (13C)
Methane-13C, chloro- [ACD/Index Name]
Chloromethane-13C
Methyl-13C chloride
MFCD00083926

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

488542_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.331
Molar Refractivity: 11.5±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 56.4±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) =  1.09
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  10.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -97.7 deg C
    BP  (exp database):  -24 deg C
    VP  (exp database):  4.30E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.262e+004
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5320 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22077 mg/L
    Wat Sol (Exper. database match) =  5320.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-003  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
   Exper Database: 8.82E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -0.443  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.353
      Log Koa (experimental database):  1.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6121
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5634
   Biowin6 (MITI Non-Linear Model):   0.6103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7419
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.73E+005 Pa (4.3E+003 mm Hg)
  Log Koa (Exp database): 1.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-012 
       Octanol/air (Koa) model:  6.03E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-010 
       Mackay model           :  4.19E-010 
       Octanol/air (Koa) model:  4.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0517 E-12 cm3/molecule-sec
      Half-Life =   206.966 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.780E-006  L/mol-sec
  Kb Half-Life at pH 8:    2245.649  years  
  Kb Half-Life at pH 7: 2.246E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00882 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7722  hours   (46.33 min)
    Half-Life from Model Lake :      68.01  hours   (2.834 days)

 Removal In Wastewater Treatment:
    Total removal:              77.66  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               77.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.5            5.89e+003    1000       
   Water     42.6            360          1000       
   Soil      2.8             720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 147 hr

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