ChemSpider 2D Image | O,O-Diethyl O-(2-methyl-6-propyl-4-pyrimidinyl) phosphorothioate | C12H21N2O3PS

O,O-Diethyl O-(2-methyl-6-propyl-4-pyrimidinyl) phosphorothioate

  • Molecular FormulaC12H21N2O3PS
  • Average mass304.345 Da
  • Monoisotopic mass304.101044 Da
  • ChemSpider ID20748

More details:






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

O,O-Diethyl O-(2-methyl-6-propyl-4-pyrimidinyl) phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-O-(2-methyl-6-propyl-4-pyrimidinyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diéthyle et de O-(2-méthyl-6-propyl-4-pyrimidinyle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-(2-methyl-6-propyl-4-pyrimidinyl) ester [ACD/Index Name]
4-23-00-02487 [Beilstein]
5826-91-5 [RN]
O,O-Diethyl-O-(2-n-propyl-4-methyl-pyrimidyl-6)phosphorothioate
O,O-Diethyl-O-(2-propyl-4-methylpyrimidinyl-6) phosphorothioate
Phosphorothioic acid, O,O-diethyl O-(2-propyl-4-methyl-6-pyrimidyl) ester
Pirazinon

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

AI3-22820 [DBID]
BRN 0256656 [DBID]
G-24622 [DBID]
RCRA waste number P040 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.5±28.4 °C
Index of Refraction: 1.525
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.26
ACD/KOC (pH 5.5): 2760.23
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 450.29
ACD/KOC (pH 7.4): 2760.39
Polar Surface Area: 95 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 259.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  5.028
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.753 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 :   8.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.017E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0259
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6134
 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):  0.00492 Pa (3.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.000598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  0.0457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9949 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1563
      Log Koc:  3.194 

 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 = 2.332 (BCF = 214.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+004  hours   (487.6 days)
    Half-Life from Model Lake : 1.278E+005  hours   (5325 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.095           2.65         1000       
   Water     16.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  3.34            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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