ChemSpider 2D Image | membranoid B | C22H32O5

membranoid B

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID8605052

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-{(1R,3R)-1,3-Dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl}propanoic acid [ACD/IUPAC Name]
(2R)-2-{(1R,3R)-1,3-Dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl}propansäure [German] [ACD/IUPAC Name]
4-Isobenzofuranacetic acid, 1,3-dihydro-1,3-dimethoxy-α-methyl-5-[(1S)-1,3,3-trimethylcyclohexyl]-, (αR,1R,3R)- [ACD/Index Name]
Acide (2R)-2-{(1R,3R)-1,3-diméthoxy-5-[(1S)-1,3,3-triméthylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl}propanoïque [French] [ACD/IUPAC Name]
membranoid B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466575/
Membranolide C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 156.4±22.2 °C
Index of Refraction: 1.544
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 280.82
ACD/KOC (pH 5.5): 869.14
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 4.62
ACD/KOC (pH 7.4): 14.29
Polar Surface Area: 65 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 328.0±5.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-007 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):  0.5245
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2781 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 :   8.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7143
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2067  (months      )
   Biowin4 (Primary Survey Model) :   3.2855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0186
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5809
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8879 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.51
      Log Koc:  1.796 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+009  hours   (5.283E+007 days)
    Half-Life from Model Lake : 1.383E+010  hours   (5.763E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.04e-005       7.36         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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