ChemSpider 2D Image | Isofenphos-methyl | C14H22NO4PS

Isofenphos-methyl

  • Molecular FormulaC14H22NO4PS
  • Average mass331.367 Da
  • Monoisotopic mass331.100708 Da
  • ChemSpider ID113043

More details:

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

2-{[(Isopropylamino)(méthoxy)phosphorothioyl]oxy}benzoate d'isopropyle
2-{[(Isopropylamino)(méthoxy)phosphorothioyl]oxy}benzoate d'isopropyle [French] [ACD/IUPAC Name]
83542-84-1 [RN]
99675-03-3 [RN]
Benzoic acid, 2-[[methoxy[(1-methylethyl)amino]phosphinothioyl]oxy]-, 1-methylethyl ester [ACD/Index Name]
Isofenphos-methyl
Isopropyl 2-{[(isopropylamino)(methoxy)phosphorothioyl]oxy}benzoate [ACD/IUPAC Name]
Isopropyl-2-{[(isopropylamino)(methoxy)phosphorothioyl]oxy}benzoat
Isopropyl-2-{[(isopropylamino)(methoxy)phosphorothioyl]oxy}benzoat [German] [ACD/IUPAC Name]
methyl-isofenphos
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33436_RIEDEL [DBID]
CCRIS 5675 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.2±28.4 °C
Index of Refraction: 1.532
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 491.18
ACD/KOC (pH 5.5): 2937.61
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 491.18
ACD/KOC (pH 7.4): 2937.62
Polar Surface Area: 99 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 281.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 2.01E-005 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):  2.232
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.529 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.9155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1033
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8977 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.746 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1325
      Log Koc:  3.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.506 (BCF = 320.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.956E+004  hours   (3732 days)
    Half-Life from Model Lake : 9.772E+005  hours   (4.072E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0284          0.991        1000       
   Water     14.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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