ChemSpider 2D Image | 4-{(E)-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)bicyclo[3.1.0]hex-2-ylidene]methyl}benzoic acid | C28H32O2

4-{(E)-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)bicyclo[3.1.0]hex-2-ylidene]methyl}benzoic acid

  • Molecular FormulaC28H32O2
  • Average mass400.552 Da
  • Monoisotopic mass400.240234 Da
  • ChemSpider ID8019689

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)bicyclo[3.1.0]hex-2-ylidene]methyl}benzoic acid [ACD/IUPAC Name]
4-{(E)-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)bicyclo[3.1.0]hex-2-yliden]methyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 4-{(E)-[5-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)bicyclo[3.1.0]hex-2-ylidène]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[5-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)bicyclo[3.1.0]hex-2-ylidene]methyl]- [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: 534.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 248.2±18.9 °C
Index of Refraction: 1.620
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 45362.93
ACD/KOC (pH 5.5): 33535.71
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 1143.05
ACD/KOC (pH 7.4): 845.03
Polar Surface Area: 37 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 350.4±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) =  10.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  7.666e-006
       log Kow used: 10.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3371e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.694E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.07  (KowWin est)
  Log Kaw used:  -4.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1819
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7655  (months      )
   Biowin4 (Primary Survey Model) :   2.8172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2706
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4558
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0494 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.838 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.709999 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.395 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+006
      Log Koc:  6.164 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3038  hours   (126.6 days)
    Half-Life from Model Lake : 3.331E+004  hours   (1388 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00227         0.224        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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