ChemSpider 2D Image | S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate | C18H21ClO3S

S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate

  • Molecular FormulaC18H21ClO3S
  • Average mass352.875 Da
  • Monoisotopic mass352.089996 Da
  • ChemSpider ID204693

More details:

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

2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarbothioate de S-[(6-chloro-1,3-benzodioxol-5-yl)méthyle] [French] [ACD/IUPAC Name]
Cyclopropanecarbothioic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, S-[(6-chloro-1,3-benzodioxol-5-yl)methyl] ester [ACD/Index Name]
S-[(6-Chlor-1,3-benzodioxol-5-yl)methyl]-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarbothioat [German] [ACD/IUPAC Name]
S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate [ACD/IUPAC Name]

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

NSC34976 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 18044.78
ACD/KOC (pH 5.5): 38751.01
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 18044.78
ACD/KOC (pH 7.4): 38751.01
Polar Surface Area: 61 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 272.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-006 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):  0.6773
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9316  (months      )
   Biowin4 (Primary Survey Model) :   3.0858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0570
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6108
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7539 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1507
      Log Koc:  3.178 

 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 = 2.850 (BCF = 708.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.294E+004  hours   (3039 days)
    Half-Life from Model Lake : 7.959E+005  hours   (3.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0112          0.517        1000       
   Water     10.8            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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