ChemSpider 2D Image | tebupirimfos | C13H23N2O3PS

tebupirimfos

  • Molecular FormulaC13H23N2O3PS
  • Average mass318.372 Da
  • Monoisotopic mass318.116699 Da
  • ChemSpider ID84419

More details:






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

96182-53-5 [RN]
Aztec (tm)
BAY MAT 7484
O-(2-tert-Butylpyrimidin-5-yl) O-ethyl O-(1-methylethyl) thiophosphate
O-(2-tert-Butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate
O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate
O-(2-tert-Butylpyrimidin-5-yl) O-ethyl O-propan-2-yl phosphorothioate
O-(2-tert-Butylpyrimidin-5-yl)-O-ethyl-O-isopropylthiophosphat
O-[2-(1,1-Dimethylethyl)-5-pyrimidinyl] O-ethyl O-(1-methylethyl) phosphorothioate
O-Ethyl O-isopropyl O-[2-(2-methyl-2-propanyl)-5-pyrimidinyl] phosphorothioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46075_RIEDEL [DBID]
HSDB 7136 [DBID]
MAT 7484 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.6±25.7 °C
Index of Refraction: 1.514
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.56
ACD/KOC (pH 5.5): 2547.65
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.56
ACD/KOC (pH 7.4): 2547.68
Polar Surface Area: 95 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 277.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.836  (Modified Grain method)
    BP  (exp database):  152 deg C
    VP  (exp database):  3.75E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000156 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.541
       log Kow used: 4.19 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.987 mg/L
    Wat Sol (Exper. database match) =  5.50
       Exper. Ref:  TOMLIN,C (1997); pH 7

 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 :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.85E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -3.934  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0050
   Biowin6 (MITI Non-Linear Model):   0.0116
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 8.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4321 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1845
      Log Koc:  3.266 

 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 = 2.524 (BCF = 334.5)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      368.4  hours   (15.35 days)
    Half-Life from Model Lake :       4168  hours   (173.7 days)

 Removal In Wastewater Treatment:
    Total removal:              39.49  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.00  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0957          2.26         1000       
   Water     16.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  6.02            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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