ChemSpider 2D Image | Trichloro(~13~C_2_)acetic acid | 13C2HCl3O2

Trichloro(13C2)acetic acid

  • Molecular Formula13C2HCl3O2
  • Average mass165.372 Da
  • Monoisotopic mass163.910919 Da
  • ChemSpider ID8617461

  • Non-standard isotope - Non-standard isotope

More details:

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

Acetic-1,2-13C2 acid, 2,2,2-trichloro- [ACD/Index Name]
Acide trichloro(13C2)acétique [French] [ACD/IUPAC Name]
Trichlor(13C2)essigsäure [German] [ACD/IUPAC Name]
Trichloro(13C2)acetic acid [ACD/IUPAC Name]
165399-56-4 [RN]
2,2,2-trichloroacetic acid
2,2,2-Trichloro-acetic Acid-13C2 (Contain 3.5per cent unlabeled)

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.518
    Molar Refractivity: 27.4±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: 10.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 90.4±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) =  1.44
    Log Kow (Exper. database match) =  1.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.196  (Modified Grain method)
    MP  (exp database):  57.5 deg C
    BP  (exp database):  196.5 deg C
    VP  (exp database):  6.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.126 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.199e+004
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.4e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53701 mg/L
    Wat Sol (Exper. database match) =  44000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.35E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.514E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -6.258  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2244
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6447
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 7.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  9.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738
      Log Koc:  0.437 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  1.35E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.544E+004  hours   (2310 days)
    Half-Life from Model Lake : 6.049E+005  hours   (2.52E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            494          1000       
   Water     36.3            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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