ChemSpider 2D Image | BMS641 | C27H23ClO2

BMS641

  • Molecular FormulaC27H23ClO2
  • Average mass414.923 Da
  • Monoisotopic mass414.138672 Da
  • ChemSpider ID11612973

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydro-2-naphthalinyl)vinyl]benzoesäure [German] [ACD/IUPAC Name]
3-Chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydro-2-naphthalenyl)vinyl]benzoic acid [ACD/IUPAC Name]
Acide 3-chloro-4-[(E)-2-(5,5-diméthyl-8-phényl-5,6-dihydro-2-naphtalényl)vinyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-4-[(E)-2-(5,6-dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]- [ACD/Index Name]
BMS641
369364-50-1 [RN]
3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
BMS 641
BMS 641|BMS-641
BMS-641

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

Density: 1.2±0.0 g/cm3
Boiling Point: 580.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 91.3±0.0 kJ/mol
Flash Point: 304.8±0.0 °C
Index of Refraction: 1.666
Molar Refractivity: 125.6±0.0 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 272596.44
ACD/KOC (pH 5.5): 94901.16
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 11119.25
ACD/KOC (pH 7.4): 3871.03
Polar Surface Area: 37 Å2
Polarizability: 49.8±0.0 10-24cm3
Surface Tension: 51.3±0.0 dyne/cm
Molar Volume: 337.8±0.0 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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.000105
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3743e-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 :   5.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9734  (months      )
   Biowin4 (Primary Survey Model) :   2.9429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0580
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9661
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  4.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2853 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 158.8853 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.848 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   176.399994 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   188.999985 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.156 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.146 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+006
      Log Koc:  6.501 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+007  hours   (8.718E+005 days)
    Half-Life from Model Lake : 2.283E+008  hours   (9.511E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00144         0.143        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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