ChemSpider 2D Image | (6R)-6-[(1E)-1-Buten-1-yl]-1,4-cycloheptadien | C11H16

(6R)-6-[(1E)-1-Buten-1-yl]-1,4-cycloheptadien

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID4945221
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6R)-6-[(1E)-1-Buten-1-yl]-1,4-cycloheptadien
(6R)-6-[(1E)-1-Buten-1-yl]-1,4-cycloheptadien [German] [ACD/IUPAC Name]
(6R)-6-[(1E)-1-Buten-1-yl]-1,4-cycloheptadiene [ACD/IUPAC Name]
(6R)-6-[(1E)-1-Butén-1-yl]-1,4-cycloheptadiène [French] [ACD/IUPAC Name]
(6R)-6-[(1E)-1-Butèn-1-yl]-1,4-cycloheptadiène
1,4-Cycloheptadiene, 6-[(1E)-1-buten-1-yl]-, (6R)- [ACD/Index Name]
(6S)-6-[(E)-but-1-enyl]cyclohepta-1,4-diene
1-(1-Butenyl)-2,5-cycloheptadiene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 207.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.6±0.8 kJ/mol
Flash Point: 63.5±22.2 °C
Index of Refraction: 1.549
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.16
ACD/KOC (pH 5.5): 4206.67
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.16
ACD/KOC (pH 7.4): 4206.67
Polar Surface Area: 0 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 163.2±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.356  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.43
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  1.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.3121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1769
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6242
     BioHC Half-Life (days)     :   4.2093

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  43.9 Pa (0.329 mm Hg)
  Log Koa (Koawin est  ): 3.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-008 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-006 
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7703 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.3703 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.519 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 3.083 (BCF = 1210)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.244  hours
    Half-Life from Model Lake :      115.7  hours   (4.82 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.53  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    46.26  percent
    Total to Air:               53.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           0.383        1000       
   Water     25.9            360          1000       
   Soil      49.7            720          1000       
   Sediment  24.3            3.24e+003    0          
     Persistence Time: 234 hr




                    

Click to predict properties on the Chemicalize site






Advertisement