ChemSpider 2D Image | tridiphane [ANSI] | C10H7Cl5O

tridiphane [ANSI]

  • Molecular FormulaC10H7Cl5O
  • Average mass320.427 Da
  • Monoisotopic mass317.893951 Da
  • ChemSpider ID66320

More details:

Featured data source
The Merck Index Online

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

2-(3,5-Dichlorophenyl)-2-(2,2,2-trichloroethyl)oxirane [ACD/IUPAC Name]
2-(3,5-Dichlorophényl)-2-(2,2,2-trichloroéthyl)oxirane [French] [ACD/IUPAC Name]
2-(3,5-Dichlorphenyl)-2-(2,2,2-trichlorethyl)oxiran [German] [ACD/IUPAC Name]
58138-08-2 [RN]
Nelpon [Trade name]
Oxirane, 2-(3,5-dichlorophenyl)-2-(2,2,2-trichloroethyl)- [ACD/Index Name]
T3OTJ B1XGGG BR CG EG [WLN]
Tandem [Trade name]
tridiphane [ANSI] [BSI] [ISO]
UNII:Z5677LQE6J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Dowco 356 [DBID]
EPA Pesticide Chemical Code 123901 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1904 (estimated with error: 89) NIST Spectra mainlib_119019

    • Retention Index (Normal Alkane):

      1910.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 58138082; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 387.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 148.2±28.0 °C
Index of Refraction: 1.595
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1372.19
ACD/KOC (pH 5.5): 6128.59
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1372.19
ACD/KOC (pH 7.4): 6128.59
Polar Surface Area: 13 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 202.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00039  (Modified Grain method)
    MP  (exp database):  42.8 deg C
    Subcooled liquid VP: 0.000566 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):  0.3523
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.667E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -4.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8192
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4363  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0050
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3185
 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):  0.0755 Pa (0.000566 mm Hg)
  Log Koa (Koawin est  ): 9.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  0.00222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  0.151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7502 E-12 cm3/molecule-sec
      Half-Life =     3.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1756
      Log Koc:  3.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.583E+001  L/mol-sec
  Ka Half-Life at pH 7:       1.219  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.287 (BCF = 1937)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2558  hours   (106.6 days)
    Half-Life from Model Lake : 2.806E+004  hours   (1169 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.192           93.3         1000       
   Water     3.41            4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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