ChemSpider 2D Image | Amiprophos | C12H19N2O4PS

Amiprophos

  • Molecular FormulaC12H19N2O4PS
  • Average mass318.329 Da
  • Monoisotopic mass318.080322 Da
  • ChemSpider ID33641

More details:






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

33857-23-7 [RN]
Amiprophos [ISO]
Isopropylphosphoramidothioate de O-éthyle et de O-(4-méthyl-2-nitrophényle) [French] [ACD/IUPAC Name]
O-Ethyl O-(4-methyl-2-nitrophenyl) isopropylphosphoramidothioate [ACD/IUPAC Name]
O-Ethyl-O-(4-methyl-2-nitrophenyl)-isopropylphosphoramidothioat [German] [ACD/IUPAC Name]
Phosphoramidothioic acid, N-(1-methylethyl)-, O-ethyl O-(4-methyl-2-nitrophenyl) ester [ACD/Index Name]
BAY-NTN 5006
Phosphoramidothioic acid, (1-methylethyl)-, O-ethyl O-(4-methyl-2-nitrophenyl) ester (9CI)
Phosphoramidothioic acid, isopropyl-, O-ethyl O-(2-nitro-p-tolyl) ester

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

BRN 2157231 [DBID]
NTN 5006 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.8±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.70
ACD/KOC (pH 5.5): 3113.29
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.70
ACD/KOC (pH 7.4): 3113.29
Polar Surface Area: 118 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 255.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-006  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  0.8716
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.931 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 :   6.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3564
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4146
 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):  0.00128 Pa (9.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.0189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0781 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.3806 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.588 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3416
      Log Koc:  3.534 

 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 = 2.592 (BCF = 390.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+005  hours   (7194 days)
    Half-Life from Model Lake : 1.884E+006  hours   (7.849E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0213          0.953        1000       
   Water     13.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  6.15            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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