ChemSpider 2D Image | (2-~11~C)-2-Propanyl methylphosphonofluoridate | C311CH10FO2P

(2-11C)-2-Propanyl methylphosphonofluoridate

  • Molecular FormulaC311CH10FO2P
  • Average mass139.094 Da
  • Monoisotopic mass139.051682 Da
  • ChemSpider ID397211
  • Non-standard isotope - Non-standard isotope


More details:






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

(2-11C)-2-Propanyl methylphosphonofluoridate [ACD/IUPAC Name]
(2-11C)-2-Propanyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Méthylphosphonofluoridate de (2-11C)-2-propanyle [French] [ACD/IUPAC Name]
Phosphonofluoridic acid, P-methyl-, 1-methylethyl-1-11C ester [ACD/Index Name]

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

MOLI001519 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.366
Molar Refractivity: 29.3±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: 11.6±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 130.9±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) =  0.24
    Log Kow (Exper. database match) =  0.30
       Exper. Ref:  Munro,NB et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  147 deg C
    VP  (exp database):  2.86E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.638e+004
       log Kow used: 0.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BRITTON,KB (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BRITTON,KB (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (exp database)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.7348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  381 Pa (2.86 mm Hg)
  Log Koa (Koawin est  ): 3.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-009 
       Octanol/air (Koa) model:  1.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-007 
       Mackay model           :  6.29E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2406 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.523
      Log Koc:  0.742 

 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: 0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  9.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.78  hours   (3.199 days)
    Half-Life from Model Lake :      936.9  hours   (39.04 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            6.38         1000       
   Water     47.6            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 323 hr




                    

Click to predict properties on the Chemicalize site






Advertisement