ChemSpider 2D Image | DIMETHYL P-NITROPHENYL THIOPHOSPHATE | C8H10NO5PS

DIMETHYL P-NITROPHENYL THIOPHOSPHATE

  • Molecular FormulaC8H10NO5PS
  • Average mass263.207 Da
  • Monoisotopic mass263.001740 Da
  • ChemSpider ID69848

More details:

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

Dimethyl 4-nitrophenyl phosphorothionate
dimethyl p-nitrophenyl monothiophosphate
Dimethyl p-nitrophenyl phosphorothionate
DIMETHYL P-NITROPHENYL THIOPHOSPHATE
O,O-Dimethyl S-(4-nitrophenyl) phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl-S-(4-nitrophenyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diméthyle et de S-(4-nitrophényle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl S-(4-nitrophenyl) ester [ACD/Index Name]
206-050-1 [EINECS]
3820-53-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1985837 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 371.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.3±28.4 °C
Index of Refraction: 1.557
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.56
ACD/KOC (pH 5.5): 281.57
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.56
ACD/KOC (pH 7.4): 281.57
Polar Surface Area: 116 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 187.4±5.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  980.1
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8819.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6082
 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):  0.00496 Pa (3.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000605 
       Octanol/air (Koa) model:  0.000668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.0508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1471 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.7
      Log Koc:  1.104 

 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 = 0.129 (BCF = 1.344)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.795E+006  hours   (3.665E+005 days)
    Half-Life from Model Lake : 9.595E+007  hours   (3.998E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00141         35.9         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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