ChemSpider 2D Image | 1-[(2S,3R)-2-Hydroxy-3-nonanyl]-1H-imidazole-4-carboxamide | C13H23N3O2

1-[(2S,3R)-2-Hydroxy-3-nonanyl]-1H-imidazole-4-carboxamide

  • Molecular FormulaC13H23N3O2
  • Average mass253.341 Da
  • Monoisotopic mass253.179031 Da
  • ChemSpider ID116014

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(2S,3R)-2-Hydroxy-3-nonanyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(2S,3R)-2-Hydroxy-3-nonanyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-[(2S,3R)-2-Hydroxy-3-nonanyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-[(1R)-1-[(1S)-1-hydroxyethyl]heptyl]- [ACD/Index Name]
1-[(R)-1-[(S)-1-Hydroxyethyl]heptyl]-1H-imidazole-4-carboxamide
130573-54-5 [RN]
1-Hnic

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.5±23.2 °C
Index of Refraction: 1.555
Molar Refractivity: 70.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 242.24
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.44
ACD/KOC (pH 7.4): 258.11
Polar Surface Area: 81 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 218.5±7.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-009 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):  241
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.717E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1042
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0434  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.3383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4685
 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-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3796 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.86
      Log Koc:  1.489 

 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 = 0.429 (BCF = 2.687)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.034E+010  hours   (3.347E+009 days)
    Half-Life from Model Lake : 8.764E+011  hours   (3.652E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000115        4.81         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 739 hr

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