ChemSpider 2D Image | FR-234938 | C19H21N3O2

FR-234938

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID395649
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-[(3R,4S)-4-Hydroxy-1-(1-naphthyl)-3-pentanyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(3R,4S)-4-Hydroxy-1-(1-naphthyl)-3-pentanyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-[(3R,4S)-4-Hydroxy-1-(1-naphtyl)-3-pentanyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
10302WQ21V
1H-Imidazole-4-carboxamide, 1-[(1R,2S)-2-hydroxy-1-[2-(1-naphthalenyl)ethyl]propyl]- [ACD/Index Name]
256461-79-7 [RN]
FR-234938
1-[(1R,2S)-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl]-4-imidazolecarboxamide
1-[(1R,2S)-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl]imidazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS210538 [DBID]
AIDS-210538 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 654.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.7±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 19.99
ACD/KOC (pH 5.5): 294.58
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.55
ACD/KOC (pH 7.4): 302.88
Polar Surface Area: 81 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 258.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-015  (Modified Grain method)
    Subcooled liquid VP: 9.91E-013 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):  15.59
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0171
   Biowin2 (Non-Linear Model)     :   0.9428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0045
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9650
 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):  1.32E-010 Pa (9.91E-013 mm Hg)
  Log Koa (Koawin est  ): 18.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+004 
       Octanol/air (Koa) model:  3.46E+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 = 102.6459 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1216
      Log Koc:  3.085 

 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 = 1.137 (BCF = 13.71)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+013  hours   (1.487E+012 days)
    Half-Life from Model Lake : 3.894E+014  hours   (1.622E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000329        2.5          1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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