ChemSpider 2D Image | 1,3-Dimethylbutyl methylphosphonofluoridoate | C7H16FO2P

1,3-Dimethylbutyl methylphosphonofluoridoate

  • Molecular FormulaC7H16FO2P
  • Average mass182.173 Da
  • Monoisotopic mass182.087189 Da
  • ChemSpider ID493182

More details:






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

1,3-Dimethylbutyl methylphosphonofluoridoate
352-53-4 [RN]
4-Methyl-2-pentanyl methylphosphonofluoridate [ACD/IUPAC Name]
4-Methyl-2-pentanyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Méthylphosphonofluoridate de 4-méthyl-2-pentanyle [French] [ACD/IUPAC Name]
Phosphonofluoridic acid, P-methyl-, 1,3-dimethylbutyl ester [ACD/Index Name]
4-Methyl-2-pentyl methylphosphonofluoridate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 79.1±18.7 °C
Index of Refraction: 1.393
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.40
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.40
Polar Surface Area: 36 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 180.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.563  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2141
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3159e+005 mg/L

 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 :   2.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.303E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -3.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2121
 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):  68.4 Pa (0.513 mm Hg)
  Log Koa (Koawin est  ): 4.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-006 
       Mackay model           :  3.51E-006 
       Octanol/air (Koa) model:  9.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3542 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.43
      Log Koc:  1.483 

 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 = 0.562 (BCF = 3.647)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       38.3  hours   (1.596 days)
    Half-Life from Model Lake :        531  hours   (22.13 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           4.81         1000       
   Water     36.7            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 358 hr




                    

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