ChemSpider 2D Image | CP105696 | C28H28O4

CP105696

  • Molecular FormulaC28H28O4
  • Average mass428.520 Da
  • Monoisotopic mass428.198761 Da
  • ChemSpider ID8042948

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-1-(3S,4R)-[3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl]cyclopentane carboxylic acid
1-[(3S,4R)-3-([1,1'-Biphenyl]-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl]-cyclopentanecarboxylic acid
1-[(3S,4R)-3-(4-Biphenylylmethyl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-[(3S,4R)-3-(4-Biphenylylmethyl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]cyclopentanecarboxylic acid [ACD/IUPAC Name]
158081-99-3 [RN]
Acide 1-[(3S,4R)-3-(4-biphénylylméthyl)-4-hydroxy-3,4-dihydro-2H-chromén-7-yl]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
CP-105,696
CP105696
CP-105696
Cyclopentanecarboxylic acid, 1-[(3S,4R)-3-([1,1'-biphenyl]-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl]- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 651.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 220.8±25.0 °C
Index of Refraction: 1.636
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 403.94
ACD/KOC (pH 5.5): 1167.70
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 6.54
ACD/KOC (pH 7.4): 18.90
Polar Surface Area: 67 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 342.0±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 8.31E-014 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):  0.04355
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014024 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -13.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.8300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 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):  1.11E-011 Pa (8.31E-014 mm Hg)
  Log Koa (Koawin est  ): 20.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+005 
       Octanol/air (Koa) model:  2.92E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5837 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.685E+004
      Log Koc:  4.986 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+012  hours   (7.256E+010 days)
    Half-Life from Model Lake :   1.9E+013  hours   (7.915E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0212          2.69         1000       
   Water     2.38            900          1000       
   Soil      36.9            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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