ChemSpider 2D Image | Deuterated chloroform | CDCl3

Deuterated chloroform

  • Molecular FormulaCDCl3
  • Average mass120.384 Da
  • Monoisotopic mass118.920662 Da
  • ChemSpider ID64654
  • Non-standard isotope - Non-standard isotope


More details:






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

Deuterated chloroform
(2H)chloroform
212-742-4 [EINECS]
865-49-6 [RN]
CDCl3
Chloroform, deutero-
Chloroform-d
chloroform-d1
deuteriochloroform
deuteriotrichloromethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151823_ALDRICH [DBID]
151831_ALDRICH [DBID]
151858_ALDRICH [DBID]
225789_ALDRICH [DBID]
236896_ALDRICH [DBID]
236918_ALDRICH [DBID]
308730_ALDRICH [DBID]
416754_ALDRICH [DBID]
423092_ALDRICH [DBID]
423661_ALDRICH [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 61.2±8.0 °C at 760 mmHg
Vapour Pressure: 200.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.2±0.0 kJ/mol
Flash Point: -22.0±14.0 °C
Index of Refraction: 1.445
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 274.33
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.89
ACD/KOC (pH 7.4): 274.33
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 79.6±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) =  1.52
    Log Kow (Exper. database match) =  1.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  189  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.6 deg C
    BP  (exp database):  61.1 deg C
    VP  (exp database):  1.97E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2096
       log Kow used: 1.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7950 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8630.2 mg/L
    Wat Sol (Exper. database match) =  7950.00
       Exper. Ref:  MACKAY,D ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-003  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
   Exper Database: 3.67E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (exp database)
  Log Kaw used:  -0.824  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.794
      Log Koa (experimental database):  2.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6263
 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):  2.63E+004 Pa (197 mm Hg)
  Log Koa (Exp database): 2.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-010 
       Octanol/air (Koa) model:  1.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-009 
       Mackay model           :  9.14E-009 
       Octanol/air (Koa) model:  1.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1065 E-12 cm3/molecule-sec
      Half-Life =   100.477 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.445E-005  L/mol-sec
  Kb Half-Life at pH 8:     340.755  years  
  Kb Half-Life at pH 7:    3407.546  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.817 (BCF = 6.56)
       log Kow used: 1.97 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00367 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.289  hours
    Half-Life from Model Lake :      105.7  hours   (4.403 days)

 Removal In Wastewater Treatment:
    Total removal:              59.81  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               58.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.8            2.49e+003    1000       
   Water     43.2            900          1000       
   Soil      13.8            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 192 hr




                    

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