ChemSpider 2D Image | 7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl]-N-ethyl-1-oxo-5-hepten-1-aminium | C25H38NO4

7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl]-N-ethyl-1-oxo-5-hepten-1-aminium

  • Molecular FormulaC25H38NO4
  • Average mass416.573 Da
  • Monoisotopic mass416.279541 Da
  • ChemSpider ID21234669

  • Charge - Charge

More details:

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

5-Heptenamide, 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl]-N-ethyl-, conjugate acid [ACD/Index Name]
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl]-N-ethyl-1-oxo-5-hepten-1-aminium [ACD/IUPAC Name]
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl]-N-ethyl-1-oxo-5-hepten-1-aminium [German] [ACD/IUPAC Name]
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phényl-1-pentén-1-yl)cyclopentyl]-N-éthyl-1-oxo-5-heptén-1-aminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 606.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 414.6±23.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 18.86
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 20.08
Polar Surface Area: 95 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.04429
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0879 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 :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2086
   Biowin2 (Non-Linear Model)     :   0.9446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2851
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5078
 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):  3.49E-012 Pa (2.62E-014 mm Hg)
  Log Koa (Koawin est  ): 14.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+005 
       Octanol/air (Koa) model:  72.3 
   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 = 156.5383 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.7383 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.820 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.747 Hrs (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    :  1.988E+005
      Log Koc:  5.298 

 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 = 2.926 (BCF = 844.2)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+007  hours   (1.686E+006 days)
    Half-Life from Model Lake : 4.414E+008  hours   (1.839E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0153          0.643        1000       
   Water     6.81            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  47.8            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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