ChemSpider 2D Image | Methyl N-[chloro(4-nitrophenoxy)phosphorothioyl]glycinate | C9H10ClN2O5PS

Methyl N-[chloro(4-nitrophenoxy)phosphorothioyl]glycinate

  • Molecular FormulaC9H10ClN2O5PS
  • Average mass324.678 Da
  • Monoisotopic mass323.973663 Da
  • ChemSpider ID9998186

More details:

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

Glycine, N-[chloro(4-nitrophenoxy)phosphinothioyl]-, methyl ester [ACD/Index Name]
Methyl N-[chloro(4-nitrophenoxy)phosphorothioyl]glycinate [ACD/IUPAC Name]
Methyl-N-[chlor(4-nitrophenoxy)phosphorothioyl]glycinat [German] [ACD/IUPAC Name]
N-[Chloro(4-nitrophénoxy)phosphorothioyl]glycinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.71
ACD/KOC (pH 5.5): 561.83
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.71
ACD/KOC (pH 7.4): 561.83
Polar Surface Area: 135 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 214.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  57.84
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  696.99 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 :   3.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.4923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3586
 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):  0.00104 Pa (7.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0944 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3620 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.68
      Log Koc:  1.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.894  days   
  Kb Half-Life at pH 7:      48.942  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.915 (BCF = 8.23)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.867E+006  hours   (1.194E+005 days)
    Half-Life from Model Lake : 3.127E+007  hours   (1.303E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00357         1.1          1000       
   Water     21.7            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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