ChemSpider 2D Image | fospirate | C7H7Cl3NO4P

fospirate

  • Molecular FormulaC7H7Cl3NO4P
  • Average mass306.467 Da
  • Monoisotopic mass304.917816 Da
  • ChemSpider ID20495

More details:






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

2625
5598-52-7 [RN]
7DRC4KN503
Dimethyl 3,5,6-trichloro-2-pyridinyl phosphate [ACD/IUPAC Name]
dimethyl 3,5,6-trichloropyridin-2-yl phosphate
Dimethyl-3,5,6-trichlor-2-pyridinylphosphat [German] [ACD/IUPAC Name]
Dimethyl-3,5,6-trichlorpyridin-2-ylphosphat
Dimethylphosphoric Acid 3,5,6-Trichloro-2-pyridinyl Ester
fospirate [INN]
fospirate [French] [INN]
More...

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

AI3-27521 [DBID]
BRN 1541077 [DBID]
Caswell No. 465CC [DBID]
Dowco 217 [DBID]
ENT 27521 [DBID]
EPA Pesticide Chemical Code 103501 [DBID]
NSC 195058 [DBID]
OMS 1168 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 328.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 152.3±27.9 °C
Index of Refraction: 1.532
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.30
ACD/KOC (pH 5.5): 591.17
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.30
ACD/KOC (pH 7.4): 591.17
Polar Surface Area: 67 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 195.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  262.7
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28502 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -6.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2138
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8417  (months      )
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5428
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6153 E-12 cm3/molecule-sec
      Half-Life =     1.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.75
      Log Koc:  1.688 

 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 = -0.009 (BCF = 0.9802)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+005  hours   (1.378E+004 days)
    Half-Life from Model Lake : 3.607E+006  hours   (1.503E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0233          45.7         1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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