ChemSpider 2D Image | (3E)-3-Benzylidene-2-[(2E)-2-buten-2-yl]-1-(phenylsulfonyl)cycloheptene | C24H26O2S

(3E)-3-Benzylidene-2-[(2E)-2-buten-2-yl]-1-(phenylsulfonyl)cycloheptene

  • Molecular FormulaC24H26O2S
  • Average mass378.527 Da
  • Monoisotopic mass378.165344 Da
  • ChemSpider ID9734688

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Benzyliden-2-[(2E)-2-buten-2-yl]-1-(phenylsulfonyl)cyclohepten [German] [ACD/IUPAC Name]
(3E)-3-Benzylidene-2-[(2E)-2-buten-2-yl]-1-(phenylsulfonyl)cycloheptene [ACD/IUPAC Name]
(3E)-3-Benzylidène-2-[(2E)-2-butén-2-yl]-1-(phénylsulfonyl)cycloheptène [French] [ACD/IUPAC Name]
Cycloheptene, 2-[(1E)-1-methyl-1-propen-1-yl]-3-(phenylmethylene)-1-(phenylsulfonyl)-, (3E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 351.9±20.8 °C
Index of Refraction: 1.600
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 18083.77
ACD/KOC (pH 5.5): 38810.92
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 18083.77
ACD/KOC (pH 7.4): 38810.92
Polar Surface Area: 43 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 329.1±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  0.003317
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046327 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 :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2397
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4681
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.0708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.4233 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.794 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   418.063721 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.947 Min
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.416E+006
      Log Koc:  6.383 

 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 = 4.618 (BCF = 4.15e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      975.6  hours   (40.65 days)
    Half-Life from Model Lake : 1.081E+004  hours   (450.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00097         0.0613       1000       
   Water     2.09            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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