ChemSpider 2D Image | (5Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-Cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid | C23H37NO4

(5Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-Cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID20119594

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-Cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid
(5Z)-7-[(1S,2S,3S,5R)-3-{[(2R)-2-Cyclopentyl-2-hydroxyacetyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-[(1S,2S,3S,5R)-3-{[(2R)-2-Cyclopentyl-2-hydroxyacetyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptensäure [German] [ACD/IUPAC Name]
102191-05-9 [RN]
5-Heptenoic acid, 7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-[(1S,2S,3S,5R)-3-{[(2R)-2-cyclopentyl-2-hydroxyacétyl]amino}-6,6-diméthylbicyclo[3.1.1]hept-2-yl]-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(1S,2S,3S,5R)-3-{[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]hept-5-enoic acid
(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxy-1-oxoethyl]amino]-6,6-dimethyl-2-norpinanyl]hept-5-enoic acid
(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxy-acetyl]amino]-6,6-dimethyl-norpinan-2-yl]hept-5-enoic acid
More...

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

88SI3G560K [DBID]
ONO-3708 [DBID]
BRN 4205392 [DBID]
ONO 3708 [DBID]
UNII:88SI3G560K [DBID]
UNII-88SI3G560K [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 315.9±25.4 °C
Index of Refraction: 1.549
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 136.18
ACD/KOC (pH 5.5): 689.66
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 87 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 343.2±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-012 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):  0.1937
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.357 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 :   4.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -10.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.5443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4246
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6374
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 15.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  1.22E+003 
   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 = 104.1479 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.7479 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  620.7
      Log Koc:  2.793 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+009  hours   (1.031E+008 days)
    Half-Life from Model Lake : 2.701E+010  hours   (1.125E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0352          1.14         1000       
   Water     11.6            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  25.4            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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