ChemSpider 2D Image | 2-(Cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate | C16H21NO5S2

2-(Cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

  • Molecular FormulaC16H21NO5S2
  • Average mass371.472 Da
  • Monoisotopic mass371.086121 Da
  • ChemSpider ID9420735

More details:

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

2-(Cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate [ACD/IUPAC Name]
2-(Cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-ylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de 2-(cycloheptylméthyl)-1,1-dioxydo-1-benzothiophén-6-yle [French] [ACD/IUPAC Name]
Sulfamic acid, 2-(cycloheptylmethyl)-1,1-dioxidobenzo[b]thien-6-yl ester [ACD/Index Name]
2-(cycloheptylmethyl)-1,1-dioxo-1λ6-benzothiophen-6-yl sulfamate
2-(cycloheptylmethyl)-1,1-dioxo-1λ⁶-benzothiophen-6-yl sulfamate
EMD 486019
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476937/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.37
ACD/KOC (pH 5.5): 1154.69
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 115.32
ACD/KOC (pH 7.4): 998.44
Polar Surface Area: 120 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 266.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-011  (Modified Grain method)
    Subcooled liquid VP: 8.15E-009 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):  10.32
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1014.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5707
   Biowin2 (Non-Linear Model)     :   0.0940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1784
 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):  1.09E-006 Pa (8.15E-009 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4595 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.169E+004
      Log Koc:  4.713 

 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 = 1.687 (BCF = 48.69)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.379E+006  hours   (1.408E+005 days)
    Half-Life from Model Lake : 3.686E+007  hours   (1.536E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0423          1.11         1000       
   Water     18.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.515           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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