ChemSpider 2D Image | TH 427-1 | C10H19N2O4PS

TH 427-1

  • Molecular FormulaC10H19N2O4PS
  • Average mass294.308 Da
  • Monoisotopic mass294.080322 Da
  • ChemSpider ID69741

More details:

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

223-099-4 [EINECS]
O,O-Diethyl-S-((2-cyaan-2-methyl-ethyl)-carbamoyl)-methyl-monothiofosfaat [Dutch]
O,O-Dietil-S-((2-cian-2-metil-etil)-carbamoil)-metil-monotiofosfato [Italian]
Phosphorothioate de S-{2-[(2-cyano-2-propanyl)amino]-2-oxoéthyle} et de O,O-diéthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, S-[2-[(1-cyano-1-methylethyl)amino]-2-oxoethyl] O,O-diethyl ester [ACD/Index Name]
S-{2-[(2-Cyan-2-propanyl)amino]-2-oxoethyl}-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
S-{2-[(2-Cyano-2-propanyl)amino]-2-oxoethyl} O,O-diethyl phosphorothioate [ACD/IUPAC Name]
S-{2-[(2-Cyanopropan-2-yl)amino]-2-oxoethyl} O,O-diethyl phosphorothioate

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

AI3-27577 [DBID]
M 1568 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1767.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 3734950; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.488
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 115.96
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 115.94
Polar Surface Area: 124 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 243.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  293.7
       log Kow used: 0.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  70000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -14.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2546
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8753  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4071
   Biowin6 (MITI Non-Linear Model):   0.1240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2207
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3234 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2136
      Log Koc:  3.330 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+013  hours   (7.118E+011 days)
    Half-Life from Model Lake : 1.863E+014  hours   (7.765E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.99e-009       4.81         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr


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