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ChemSpider 2D Image | 7-[3,5-Dihydroxy-2-[3-hydroxy-4-(3-thienyloxy)-1-butenyl]cyclopentyl]-5-heptenoic Acid | C20H28O6S

7-[3,5-Dihydroxy-2-[3-hydroxy-4-(3-thienyloxy)-1-butenyl]cyclopentyl]-5-heptenoic Acid

  • Molecular FormulaC20H28O6S
  • Average mass396.498 Da
  • Monoisotopic mass396.160645 Da
  • ChemSpider ID4939939

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 15:54, Apr 22, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[3,5-dihydroxy-2-[(1E)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl]-, (5E)- [ACD/Index Name]
7-[3,5-Dihydroxy-2-[3-hydroxy-4-(3-thienyloxy)-1-butenyl]cyclopentyl]-5-heptenoic Acid
Acide (5E)-7-{3,5-dihydroxy-2-[(1E)-3-hydroxy-4-(3-thiényloxy)-1-butén-1-yl]cyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
((2R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydrofuran-2-yl)methanol;NSC 98700; ddAdo; NSC-98700; CCRIS 428; EINECS 223-853-2; BRN 0619924
(5E)-7-{3,5-DIHYDROXY-2-[(1E)-3-HYDROXY-4-(THIOPHEN-3-YLOXY)BUT-1-EN-1-YL]CYCLOPENTYL}HEPT-5-ENOIC ACID
(E)-7-(3,5-dihydroxy-2-((E)-3-hydroxy-4-(thiophen-3-yloxy)but-1-en-1-yl)cyclopentyl)hept-5-enoic acid
5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-THIENYLOXY)-1-BUTENYL)CYCLO
5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-thienyloxy)-1-butenyl)cyclopentyl)-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.8±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 27.83
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 299.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-016  (Modified Grain method)
    Subcooled liquid VP: 6.58E-014 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):  17.11
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1233.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.775E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2396
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1093  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7077
   Biowin6 (MITI Non-Linear Model):   0.2297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0207
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.77E-012 Pa (6.58E-014 mm Hg)
  Log Koa (Koawin est  ): 16.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+005 
       Octanol/air (Koa) model:  7.16E+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 = 257.0164 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 272.2164 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.963 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.290 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 =    63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    41.256 Min (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    :  122
      Log Koc:  2.086 

 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: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+012  hours   (4.299E+010 days)
    Half-Life from Model Lake : 1.125E+013  hours   (4.69E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0462          0.514        1000       
   Water     24.1            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.515           3.24e+003    0          
     Persistence Time: 486 hr

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