ChemSpider 2D Image | 3-Chloro-2-oxopropyl dihydrogen phosphate | C3H6ClO5P

3-Chloro-2-oxopropyl dihydrogen phosphate

  • Molecular FormulaC3H6ClO5P
  • Average mass188.503 Da
  • Monoisotopic mass187.964142 Da
  • ChemSpider ID147075

More details:

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

2-Propanone, 1-chloro-3-(phosphonooxy)- [ACD/Index Name]
3-Chlor-2-oxopropyldihydrogenphosphat [German] [ACD/IUPAC Name]
3-Chloro-2-oxopropyl dihydrogen phosphate [ACD/IUPAC Name]
Dihydrogénophosphate de 3-chloro-2-oxopropyle [French] [ACD/IUPAC Name]
23743-97-7 [RN]
27210-18-0 [RN]
2-Propanone, 1-chloro-3-(phosphonooxy)- (9CI)
2-Propanone, 1-chloro-3-hydroxy-, dihydrogen phosphate (8CI)
2-Propanone, 3-chloro-1-hydroxy-, phosphate (ester)
3-Chloro-1-hydroxypropan-2-one phosphate
More...

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

BRN 2253307 [DBID]
NSC143489 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 367.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 176.1±29.6 °C
Index of Refraction: 1.492
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -4.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 112.1±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  1e+006
       log Kow used: -1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -12.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.1220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4815
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.0435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9064 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.68
      Log Koc:  1.294 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.97E+011  hours   (8.209E+009 days)
    Half-Life from Model Lake : 2.149E+012  hours   (8.956E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.96e-008       17.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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