ChemSpider 2D Image | (5E)-7-[3-({3-[(4-Ethylphenyl)sulfanyl]-2-hydroxypropyl}amino)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid | C27H41NO3S

(5E)-7-[3-({3-[(4-Ethylphenyl)sulfanyl]-2-hydroxypropyl}amino)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid

  • Molecular FormulaC27H41NO3S
  • Average mass459.684 Da
  • Monoisotopic mass459.280701 Da
  • ChemSpider ID4944012
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-7-[3-({3-[(4-Ethylphenyl)sulfanyl]-2-hydroxypropyl}amino)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid [ACD/IUPAC Name]
(5E)-7-[3-({3-[(4-Ethylphenyl)sulfanyl]-2-hydroxypropyl}amino)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[3-[[3-[(4-ethylphenyl)thio]-2-hydroxypropyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, (5E)- [ACD/Index Name]
Acide (5E)-7-[3-({3-[(4-éthylphényl)sulfanyl]-2-hydroxypropyl}amino)-6,6-diméthylbicyclo[3.1.1]hept-2-yl]-5-hepténoïque [French] [ACD/IUPAC Name]
5-Heptenoic acid, 7-(3-((3-((4-ethylphenyl)thio)-2-hydroxypropyl)amino)-6,6-dimethylbicyclo(3.1.1)hept-2-yl)-
82402-81-1 [RN]
9,11-Dimethylmethano-11,12-methano-16-(4-ethylphenylthio)-13,14-dihydro-13-aza-15-tetranorthromboxane A2

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

Ono 11105 [DBID]
Ono-11105 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 335.9±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 148.58
ACD/KOC (pH 5.5): 235.31
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 165.90
ACD/KOC (pH 7.4): 262.75
Polar Surface Area: 95 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 404.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-019  (Modified Grain method)
    Subcooled liquid VP: 2.16E-015 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):  0.006095
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10707 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.562E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -14.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.1426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0173
 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):  2.88E-013 Pa (2.16E-015 mm Hg)
  Log Koa (Koawin est  ): 17.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+007 
       Octanol/air (Koa) model:  1.72E+005 
   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 = 206.0368 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 213.6368 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.601 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    :  3.512E+004
      Log Koc:  4.546 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.579E+012  hours   (2.325E+011 days)
    Half-Life from Model Lake : 6.086E+013  hours   (2.536E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0322          0.784        1000       
   Water     17.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form