ChemSpider 2D Image | 2-(Chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzenesulfonate | C15H18ClNO5S

2-(Chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzenesulfonate

  • Molecular FormulaC15H18ClNO5S
  • Average mass359.825 Da
  • Monoisotopic mass359.059418 Da
  • ChemSpider ID2060576

More details:

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

2-(Chlormethyl)bicyclo[2.2.2]oct-1-yl-4-nitrobenzolsulfonat [German] [ACD/IUPAC Name]
2-(Chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzenesulfonate [ACD/IUPAC Name]
4-Nitrobenzènesulfonate de 2-(chlorométhyl)bicyclo[2.2.2]oct-1-yle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-nitro-, 2-(chloromethyl)bicyclo[2.2.2]oct-1-yl ester [ACD/Index Name]
2-(chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzene-1-sulfonate
2-(chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzene-1-sulphonate
96943-71-4 [RN]
MFCD00213695 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 507.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 260.6±23.2 °C
Index of Refraction: 1.601
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.85
ACD/KOC (pH 5.5): 2146.40
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.85
ACD/KOC (pH 7.4): 2146.40
Polar Surface Area: 98 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 250.4±5.0 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  0.7016
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -7.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0241
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8491  (months      )
   Biowin4 (Primary Survey Model) :   2.9662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2714
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6038
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2206 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.356E+004
      Log Koc:  4.867 

 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 = 2.453 (BCF = 283.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.289E+005  hours   (2.204E+004 days)
    Half-Life from Model Lake :  5.77E+006  hours   (2.404E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0567          21           1000       
   Water     8.97            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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