(5Z)-7-{(1R,4S,5R)-5-[(1E)-4-(1-Benzothiophen-2-yl)-3-hydroxy-1-buten-1-yl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl}-N-ethyl-5-heptenamide

Molecular FormulaC₂₈H₃₇NO₄S
Average mass483.663 Da
Monoisotopic mass483.244324 Da
ChemSpider ID8610844

- Double-bond stereo
- 3 of 4 defined stereocentres

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Names and Synonyms

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

(5Z)-7-{(1R,4S,5R)-5-[(1E)-4-(1-Benzothiophen-2-yl)-3-hydroxy-1-buten-1-yl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl}-N-ethyl-5-heptenamid [German] [ACD/IUPAC Name]

(5Z)-7-{(1R,4S,5R)-5-[(1E)-4-(1-Benzothiophen-2-yl)-3-hydroxy-1-buten-1-yl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl}-N-ethyl-5-heptenamide [ACD/IUPAC Name]

(5Z)-7-{(1R,4S,5R)-5-[(1E)-4-(1-Benzothiophén-2-yl)-3-hydroxy-1-butén-1-yl]-4-hydroxy-3,3-diméthyl-2-oxocyclopentyl}-N-éthyl-5-hepténamide [French] [ACD/IUPAC Name]

5-Heptenamide, 7-[(1R,4S,5R)-5-[(1E)-4-benzo[b]thien-2-yl-3-hydroxy-1-buten-1-yl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]-N-ethyl-, (5Z)- [ACD/Index Name]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	678.8±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	104.6±3.0 kJ/mol
Flash Point:	364.3±31.5 °C
Index of Refraction:	1.614
Molar Refractivity:	142.1±0.3 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	4.41
ACD/LogD (pH 5.5):	3.94
ACD/BCF (pH 5.5):	580.84
ACD/KOC (pH 5.5):	3312.16
ACD/LogD (pH 7.4):	3.94
ACD/BCF (pH 7.4):	580.84
ACD/KOC (pH 7.4):	3312.16
Polar Surface Area:	115 Å²
Polarizability:	56.3±0.5 10^-24cm³
Surface Tension:	53.2±3.0 dyne/cm
Molar Volume:	407.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-020  (Modified Grain method)
    Subcooled liquid VP: 3.28E-017 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):  0.06751
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5023 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0866  (months      )
   Biowin4 (Primary Survey Model) :   3.3701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1526
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2417
 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):  4.37E-015 Pa (3.28E-017 mm Hg)
  Log Koa (Koawin est  ): 20.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+008 
       Octanol/air (Koa) model:  1.84E+008 
   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 = 246.0275 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 261.2275 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.480 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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    :  1.081E+004
      Log Koc:  4.034 

 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 = 2.374 (BCF = 236.5)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.697E+014  hours   (2.374E+013 days)
    Half-Life from Model Lake : 6.215E+015  hours   (2.59E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0117          0.525        1000       
   Water     9.89            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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(5Z)-7-{(1R,4S,5R)-5-[(1E)-4-(1-Benzothiophen-2-yl)-3-hydroxy-1-buten-1-yl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl}-N-ethyl-5-heptenamide

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