ChemSpider 2D Image | (2S)-2-{(1R,3R,4aR,5R,8aS)-3-Hydroxy-5-[(2R)-1-iodo-3-methyl-2-butanyl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl}propanoic acid | C19H31IO3

(2S)-2-{(1R,3R,4aR,5R,8aS)-3-Hydroxy-5-[(2R)-1-iodo-3-methyl-2-butanyl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl}propanoic acid

  • Molecular FormulaC19H31IO3
  • Average mass434.352 Da
  • Monoisotopic mass434.131775 Da
  • ChemSpider ID9364805

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S)-2-{(1R,3R,4aR,5R,8aS)-3-Hydroxy-5-[(2R)-1-iod-3-methyl-2-butanyl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalinyl}propansäure [German] [ACD/IUPAC Name]
(2S)-2-{(1R,3R,4aR,5R,8aS)-3-Hydroxy-5-[(2R)-1-iodo-3-methyl-2-butanyl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl}propanoic acid [ACD/IUPAC Name]
1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-5-[(1R)-1-(iodomethyl)-2-methylpropyl]-α,7-dimethyl-, (αS,1R,3R,4aR,5R,8aS)- [ACD/Index Name]
Acide (2S)-2-{(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-méthyl-2-butanyl]-7-méthyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalényl}propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 262.6±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 285.55
ACD/KOC (pH 5.5): 1072.28
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 16.86
Polar Surface Area: 58 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 317.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.09775
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66035 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 :   3.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -8.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7722
   Biowin2 (Non-Linear Model)     :   0.1981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2111
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1295
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3455 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 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: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+007  hours   (1.363E+006 days)
    Half-Life from Model Lake : 3.569E+008  hours   (1.487E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.021           0.49         1000       
   Water     6.96            360          1000       
   Soil      37.4            720          1000       
   Sediment  55.7            3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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