ChemSpider 2D Image | 1,2,3-Trichloro(~13~C_3_)propane | 13C3H5Cl3


  • Molecular Formula13C3H5Cl3
  • Average mass150.409 Da
  • Monoisotopic mass148.955750 Da
  • ChemSpider ID17345067
  • Non-standard isotope - Non-standard isotope

More details:

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

1,2,3-Trichlor(13C3)propan [German] [ACD/IUPAC Name]
1,2,3-Trichloro(13C3)propane [ACD/IUPAC Name]
1,2,3-Trichloro(13C3)propane [French] [ACD/IUPAC Name]
Propane-1,2,3-13C3, 1,2,3-trichloro- [ACD/Index Name]

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


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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.453
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
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: 12.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 112.6±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) =  2.50
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.7 deg C
    BP  (exp database):  157 deg C
    VP  (exp database):  3.69E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  896.8
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1750 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.77 mg/L
    Wat Sol (Exper. database match) =  1750.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-003  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
   Exper Database: 3.43E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -1.853  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3432
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6782
 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):  492 Pa (3.69 mm Hg)
  Log Koa (Koawin est  ): 4.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-009 
       Octanol/air (Koa) model:  3.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-007 
       Mackay model           :  4.88E-007 
       Octanol/air (Koa) model:  2.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3511 E-12 cm3/molecule-sec
      Half-Life =    30.466 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.396E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.337E+004  years  
  Kb Half-Life at pH 7: 2.337E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000343 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.312  hours
    Half-Life from Model Lake :      137.9  hours   (5.747 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:               13.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            731          1000       
   Water     25.3            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 464 hr


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