ChemSpider 2D Image | Chinalphos-methyl | C10H11N2O3PS

Chinalphos-methyl

  • Molecular FormulaC10H11N2O3PS
  • Average mass270.245 Da
  • Monoisotopic mass270.022797 Da
  • ChemSpider ID175756

More details:

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

13593-08-3 [RN]
Chinalphos-methyl
O,O-Dimethyl O-2-quinoxalinyl phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl O-quinoxalin-2-yl phosphorothioate
O-2-Chinoxalinyl-O,O-dimethylphosphorothioat [German] [ACD/IUPAC Name]
O-2-Chinoxalinyl-O,O-dimethylthiophosphat
O-Chinoxalin-2-yl-O,O-dimethylthiophosphat
Phosphorothioate de O,O-diméthyle et de O-2-quinoxalinyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl O-2-quinoxalinyl ester [ACD/Index Name]
Quinalphos-methyl
More...

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

09X8UYI7MH [DBID]
AI3-27452 [DBID]
BRN 0750818 [DBID]
SAN 52056 [DBID]
UNII:09X8UYI7MH [DBID]
UNII-09X8UYI7MH [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: 360.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 171.5±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.83
ACD/KOC (pH 5.5): 842.75
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.83
ACD/KOC (pH 7.4): 842.75
Polar Surface Area: 95 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 195.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  320.7
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1609.9 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 :   2.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9328
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1048
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7268
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2831 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.8
      Log Koc:  2.737 

 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 = 0.882 (BCF = 7.616)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+005  hours   (1.782E+004 days)
    Half-Life from Model Lake : 4.667E+006  hours   (1.944E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0399          4.12         1000       
   Water     23              360          1000       
   Soil      76.8            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 673 hr

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