ChemSpider 2D Image | UF0700000 | C3H4Cl2O2

UF0700000

  • Molecular FormulaC3H4Cl2O2
  • Average mass142.969 Da
  • Monoisotopic mass141.958832 Da
  • ChemSpider ID10789

More details:

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

2,3-Dichloropropanoic acid [ACD/IUPAC Name]
2,3-DICHLOROPROPIONIC ACID
2,3-Dichlorpropansäure [German] [ACD/IUPAC Name]
209-285-8 [EINECS]
565-64-0 [RN]
Acide 2,3-dichloropropanoïque [French] [ACD/IUPAC Name]
MFCD00021695
Propanoic acid, 2,3-dichloro- [ACD/Index Name]
UF0700000
α-Dichloropropionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1721427 [DBID]
3LPU667T6P [DBID]
UNII:3LPU667T6P [DBID]
36340_FLUKA [DBID]
442203_SUPELCO [DBID]
BRN 1721427 [DBID]
CCRIS 7753 [DBID]
NSC 60521 [DBID]
NSC60521 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 210.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.2±6.0 kJ/mol
Flash Point: 85.8±21.8 °C
Index of Refraction: 1.479
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 95.8±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.119  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.201 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.76e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -5.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5294
   Biowin2 (Non-Linear Model)     :   0.1107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4689
   Biowin6 (MITI Non-Linear Model):   0.1953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8537
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 6.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  6.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  5.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8468 E-12 cm3/molecule-sec
      Half-Life =    12.631 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7762  hours   (323.4 days)
    Half-Life from Model Lake : 8.478E+004  hours   (3533 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            303          1000       
   Water     36.1            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 539 hr

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