ChemSpider 2D Image | (3R,3aR,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-carboxylic acid | C17H25NO6

(3R,3aR,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-carboxylic acid

  • Molecular FormulaC17H25NO6
  • Average mass339.384 Da
  • Monoisotopic mass339.168182 Da
  • ChemSpider ID20574391

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-carbonsäure [German] [ACD/IUPAC Name]
(3R,3aR,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-carboxylic acid [ACD/IUPAC Name]
Acide (3R,3aR,4S,4aR,7R,8aR,9aR)-7-[(éthoxycarbonyl)amino]-3-méthyl-1-oxododécahydronaphto[2,3-c]furane-4-carboxylique [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-4-carboxylic acid, 7-[(ethoxycarbonyl)amino]dodecahydro-3-methyl-1-oxo-, (3R,3aR,4S,4aR,7R,8aR,9aR)- [ACD/Index Name]
(1R,3Ar,4aR,6R,8aR,9S,9aR)-6-(ethoxycarbonylamino)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
(3R,3aR,4S,4aR,7R,8aR,9aR)-7-((Ethoxycarbonyl)amino)-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-carboxylic acid
(3r,3ar,4s,4ar,7r,8ar,9ar)-7-((ethoxycarbonyl)amino)dodecahydro-3-methyl-1-oxonaphtho(2,3-c)furan-4-carboxylic acid
900161-13-9 [RN]
MFCD29919252
vorapaxar int-a

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±6.0 kJ/mol
    Flash Point: 298.6±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.60
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 264.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  1628
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8577
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4603 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.31
      Log Koc:  1.788 

 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: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+011  hours   (1.508E+010 days)
    Half-Life from Model Lake : 3.949E+012  hours   (1.645E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.17e-006       5.09         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr

    Click to predict properties on the Chemicalize site


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