ChemSpider 2D Image | (+-)-13-AZAPROSTANOIC ACID | C19H37NO2

(±)-13-AZAPROSTANOIC ACID

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID110224

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-13-AZAPROSTANOIC ACID
7-[(1S,2S)-2-(Heptylamino)cyclopentyl]heptanoic acid [ACD/IUPAC Name]
7-[(1S,2S)-2-(Heptylamino)cyclopentyl]heptansäure [German] [ACD/IUPAC Name]
71629-07-7 [RN]
Acide 7-[(1S,2S)-2-(heptylamino)cyclopentyl]heptanoïque [French] [ACD/IUPAC Name]
Cyclopentaneheptanoic acid, 2-(heptylamino)-, (1S,2S)- [ACD/Index Name]
(±)-13-AZAPROSTANOIC ACID
13-APA
13-azaprostanoic acid
7-((1S,2S)-2-(Heptylamino)cyclopentyl)heptanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000283 [DBID]
Bio1_000772 [DBID]
Bio1_001261 [DBID]
CBiol_001997 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 444.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±6.0 kJ/mol
    Flash Point: 222.5±21.2 °C
    Index of Refraction: 1.484
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 40.94
    ACD/KOC (pH 5.5): 93.19
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 46.39
    ACD/KOC (pH 7.4): 105.61
    Polar Surface Area: 49 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 37.9±5.0 dyne/cm
    Molar Volume: 325.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-010 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):  0.09546
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7544 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 :   5.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1982  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.5017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8336
 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):  8.16E-008 Pa (6.12E-010 mm Hg)
  Log Koa (Koawin est  ): 10.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  0.00357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5919 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4313
      Log Koc:  3.635 

 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: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+005  hours   (8476 days)
    Half-Life from Model Lake : 2.219E+006  hours   (9.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.198           2.3          1000       
   Water     23.5            360          1000       
   Soil      75.3            720          1000       
   Sediment  1               3.24e+003    0          
     Persistence Time: 492 hr

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