ChemSpider 2D Image | himeic acid C | C22H30N2O7

himeic acid C

  • Molecular FormulaC22H30N2O7
  • Average mass434.483 Da
  • Monoisotopic mass434.205292 Da
  • ChemSpider ID10480545

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(10E)-11-(5-{[(3S)-3-Carboxybutanoyl]carbamoyl}-4-oxo-1,4-dihydro-2-pyridinyl)-10-undecenoic acid [ACD/IUPAC Name]
(10E)-11-(5-{[(3S)-3-Carboxybutanoyl]carbamoyl}-4-oxo-1,4-dihydro-2-pyridinyl)-10-undecensäure [German] [ACD/IUPAC Name]
10-Undecenoic acid, 11-[5-[[[(3S)-3-carboxy-1-oxobutyl]amino]carbonyl]-1,4-dihydro-4-oxo-2-pyridinyl]-, (10E)- [ACD/Index Name]
Acide (10E)-11-(5-{[(3S)-3-carboxybutanoyl]carbamoyl}-4-oxo-1,4-dihydro-2-pyridinyl)-10-undécénoïque [French] [ACD/IUPAC Name]
himeic acid C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 353.2±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 342.3±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-020  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  86.89
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1876.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.928E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -21.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.2283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9702  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0131  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6894
 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):  6.15E-014 Pa (4.61E-016 mm Hg)
  Log Koa (Koawin est  ): 23.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+007 
       Octanol/air (Koa) model:  7.01E+010 
   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 = 133.0193 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   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    :  3720
      Log Koc:  3.571 

 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: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.924E+020  hours   (1.635E+019 days)
    Half-Life from Model Lake : 4.281E+021  hours   (1.784E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.94e-007       1.4          1000       
   Water     28.3            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 659 hr

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