ChemSpider 2D Image | (7E)-2-Amino-3,4,5-trihydroxy-2-(hydroxymethyl)-15-oxo-7-henicosenoic acid | C22H41NO7

(7E)-2-Amino-3,4,5-trihydroxy-2-(hydroxymethyl)-15-oxo-7-henicosenoic acid

  • Molecular FormulaC22H41NO7
  • Average mass431.563 Da
  • Monoisotopic mass431.288300 Da
  • ChemSpider ID8356680

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-2-Amino-3,4,5-trihydroxy-2-(hydroxymethyl)-15-oxo-7-henicosenoic acid [ACD/IUPAC Name]
(7E)-2-Amino-3,4,5-trihydroxy-2-(hydroxymethyl)-15-oxo-7-henicosensäure [German] [ACD/IUPAC Name]
7-Heneicosenoic acid, 2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-15-oxo-, (7E)- [ACD/Index Name]
Acide (7E)-2-amino-3,4,5-trihydroxy-2-(hydroxyméthyl)-15-oxo-7-hénicosénoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 366.4±31.5 °C
Index of Refraction: 1.531
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 371.9±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-020  (Modified Grain method)
    Subcooled liquid VP: 1.83E-016 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):  4.507
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1353.5 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 :   1.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -17.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3349
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3381  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2651  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9757
   Biowin6 (MITI Non-Linear Model):   0.8215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3011
 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):  2.44E-014 Pa (1.83E-016 mm Hg)
  Log Koa (Koawin est  ): 17.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+008 
       Octanol/air (Koa) model:  1.41E+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 = 134.6816 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.2816 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.953 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.902 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    :  102.9
      Log Koc:  2.012 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.237E+015  hours   (2.599E+014 days)
    Half-Life from Model Lake : 6.804E+016  hours   (2.835E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0604          1            1000       
   Water     35.5            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.0639          1.87e+003    0          
     Persistence Time: 330 hr

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