ChemSpider 2D Image | 1,1-DIOXOBENZO[B]THIOPHEN-2-YLMETHYL CHLOROFORMATE | C10H7ClO4S

1,1-DIOXOBENZO[B]THIOPHEN-2-YLMETHYL CHLOROFORMATE

  • Molecular FormulaC10H7ClO4S
  • Average mass258.678 Da
  • Monoisotopic mass257.975342 Da
  • ChemSpider ID3758400

More details:

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

(1,1-Dioxido-1-benzothiophen-2-yl)methyl carbonochloridate [ACD/IUPAC Name]
(1,1-Dioxido-1-benzothiophen-2-yl)methylcarbonochloridat [German] [ACD/IUPAC Name]
(1,1-Dioxidobenzo[b]thiophen-2-yl)methyl carbonochloridate
1,1-DIOXOBENZO[B]THIOPHEN-2-YLMETHYL CHLOROFORMATE
135204-19-2 [RN]
Carbonochloridate de (1,1-dioxydo-1-benzothiophén-2-yl)méthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, (1,1-dioxidobenzo[b]thien-2-yl)methyl ester [ACD/Index Name]
(1,1-dioxo-1??-benzothiophen-2-yl)methyl chloroformate
(1,1-dioxo-1λ6-benzothiophen-2-yl)methyl carbonochloridate
[135204-19-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02572860 [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: 433.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 58.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.68
ACD/KOC (pH 5.5): 476.40
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.68
ACD/KOC (pH 7.4): 476.40
Polar Surface Area: 69 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 168.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-006  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  6089
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4914.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -5.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.3397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0311
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4068
 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):  0.0084 Pa (6.3E-005 mm Hg)
  Log Koa (Koawin est  ): 6.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  7.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  5.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7863 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.9
      Log Koc:  2.425 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+004  hours   (1102 days)
    Half-Life from Model Lake : 2.887E+005  hours   (1.203E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0839          1.19         1000       
   Water     50.5            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 632 hr

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