ChemSpider 2D Image | Trichlormetaphos 3 | C9H10Cl3O3PS

Trichlormetaphos 3

  • Molecular FormulaC9H10Cl3O3PS
  • Average mass335.572 Da
  • Monoisotopic mass333.915375 Da
  • ChemSpider ID16566

More details:

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

2633-54-7 [RN]
O-Ethyl O-methyl O-(2,4,5-trichlorophenyl) phosphorothioate [ACD/IUPAC Name]
O-Ethyl-O-methyl-O-(2,4,5-trichlorphenyl)phosphorothioat [German] [ACD/IUPAC Name]
O-Ethyl-O-methyl-O-(2,4,5-trichlorphenyl)thiophosphat
Phosphorothioate de O-éthyle et de O-méthyle et de O-(2,4,5-trichlorophényle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O-ethyl O-methyl O-(2,4,5-trichlorophenyl) ester [ACD/Index Name]
Trichlormetaphos 3
trichlormetaphos-3
3-Chloro-metaphos-3
ETHOXY-METHOXY-SULFANYLIDENE-(2,4,5-TRICHLOROPHENOXY)PHOSPHORANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2W31YA209L [DBID]
UNII:2W31YA209L [DBID]
BRN 1996897 [DBID]
UNII-2W31YA209L [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 359.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 171.2±30.7 °C
Index of Refraction: 1.570
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5888.95
ACD/KOC (pH 5.5): 17385.40
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5888.95
ACD/KOC (pH 7.4): 17385.40
Polar Surface Area: 70 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 227.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  0.2019
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69583 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 :   2.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.173E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9915  (months      )
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1677
 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):  0.00996 Pa (7.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  5.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.00476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3190 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3703
      Log Koc:  3.569 

 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 = 3.424 (BCF = 2653)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       48.5  hours   (2.021 days)
    Half-Life from Model Lake :      682.7  hours   (28.45 days)

 Removal In Wastewater Treatment:
    Total removal:              86.27  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.43  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       0.0661          3.41         1000       
   Water     6.09            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  39.6            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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