ChemSpider 2D Image | (5Z)-7-[(1R,2R,3S,5S)-2-{[(5-Hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptenoic acid | C25H31NO4S

(5Z)-7-[(1R,2R,3S,5S)-2-{[(5-Hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptenoic acid

  • Molecular FormulaC25H31NO4S
  • Average mass441.583 Da
  • Monoisotopic mass441.197388 Da
  • ChemSpider ID8043640
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5Z)-7-[(1R,2R,3S,5S)-2-{[(5-Hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-[(1R,2R,3S,5S)-2-{[(5-Hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-[(1R,2R,3S,5S)-2-{[(5-hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]hept-5-enoic acid
209268-36-0 [RN]
5-Heptenoic acid, 7-[(1R,2R,3S,5S)-2-[[(5-hydroxybenzo[b]thien-3-yl)carbonyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-[(1R,2R,3S,5S)-2-{[(5-hydroxy-1-benzothiophén-3-yl)carbonyl]amino}-6,6-diméthylbicyclo[3.1.1]hept-3-yl]-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(1R,2R,3S,5S)-2-[[(5-hydroxybenzo[b]thien-3-yl)carbonyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptenoic acid
(Z)-7-((1R,2R,3S,5S)-2-(5-hydroxybenzo[b]thiophene-3-carboxamido)-6,6-dimethylbicyclo[3.1.1]heptan-3-yl)hept-5-enoic acid
(Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy-1-benzothiophen-3-yl)carbonylamino]-7,7-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
(Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy1-benzothiophene-3-carbonyl)amino]-7,7-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GA0E7U1R52 [DBID]
PubChem Substance ID 329825761 [DBID]
S-5751 [DBID] [Trade name]
UNII:GA0E7U1R52 [DBID]
UNII-GA0E7U1R52 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1605
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1605
      no pictogram Axon Medchem 1605
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1605
      Warning Axon Medchem 1605

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 691.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.7±27.3 °C
Index of Refraction: 1.636
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 1482.78
ACD/KOC (pH 5.5): 3810.85
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 22.93
ACD/KOC (pH 7.4): 58.92
Polar Surface Area: 115 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 345.3±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-016  (Modified Grain method)
    Subcooled liquid VP: 1.6E-013 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):  0.01307
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.380E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -16.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.3226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4647
 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):  2.13E-011 Pa (1.6E-013 mm Hg)
  Log Koa (Koawin est  ): 22.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+005 
       Octanol/air (Koa) model:  1.52E+010 
   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 = 150.7307 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 158.3307 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.811 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    :  5.047E+004
      Log Koc:  4.703 

 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: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.835E+014  hours   (2.848E+013 days)
    Half-Life from Model Lake : 7.457E+015  hours   (3.107E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       7.22e-005       0.944        1000       
   Water     2.01            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  55.7            8.1e+003     0          
     Persistence Time: 3.88e+003 hr




                    

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