ChemSpider 2D Image | Phoxim | C12H15N2O3PS

Phoxim

  • Molecular FormulaC12H15N2O3PS
  • Average mass298.298 Da
  • Monoisotopic mass298.054108 Da
  • ChemSpider ID25076

More details:






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

14816-18-3 [RN]
238-887-3 [EINECS]
Baythion [Trade name]
foxima [Spanish] [INN]
O,O-diethyl α-cyanobenzylideneaminooxyphosphonothioate
phoxime [French] [INN]
Phoxime [Trade name]
phoximum [Latin] [INN]
Valexon [Trade name]
More...

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

6F5V775VPO [DBID]
UNII:6F5V775VPO [DBID]
UNII-6F5V775VPO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 173.0±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 624.33
ACD/KOC (pH 5.5): 3487.87
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 624.33
ACD/KOC (pH 7.4): 3487.87
Polar Surface Area: 106 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 245.7±7.0 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) =  4.39
    Log Kow (Exper. database match) =  4.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-006  (Modified Grain method)
    MP  (exp database):  6.1 deg C
    BP  (exp database):  102 @ 0.01 mm Hg deg C
    VP  (exp database):  1.58E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.239
       log Kow used: 4.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.1 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5437 mg/L
    Wat Sol (Exper. database match) =  4.10
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.08E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (exp database)
  Log Kaw used:  -3.778  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4700
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  3.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.00288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9243 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3177
      Log Koc:  3.502 

 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 = 2.680 (BCF = 479)
       log Kow used: 4.39 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      249.6  hours   (10.4 days)
    Half-Life from Model Lake :       2868  hours   (119.5 days)

 Removal In Wastewater Treatment:
    Total removal:              50.21  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.63  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           2.68         1000       
   Water     15.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  9.03            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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