ChemSpider 2D Image | FR239087 | C15H17Cl2N3O2

FR239087

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID395650

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3R,4S)-1-(2,3-Dichlorophenyl)-4-hydroxy-3-pentanyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-[(3R,4S)-1-(2,3-Dichlorophényl)-4-hydroxy-3-pentanyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1-[(3R,4S)-1-(2,3-Dichlorphenyl)-4-hydroxy-3-pentanyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-[(1R,2S)-1-[2-(2,3-dichlorophenyl)ethyl]-2-hydroxypropyl]- [ACD/Index Name]
FR239087
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]imidazole-4-carboxamide
1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FR7
imidazole-4-carboxamide analogue, 6

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

AIDS210539 [DBID]
AIDS-210539 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.18
ACD/KOC (pH 5.5): 337.82
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.82
ACD/KOC (pH 7.4): 346.68
Polar Surface Area: 81 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 241.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  9.636
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  528.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.084E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6433
   Biowin2 (Non-Linear Model)     :   0.1831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0606  (months      )
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0720
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3878
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  7.91E+004 
   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 =  49.9683 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.569 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    :  293.3
      Log Koc:  2.467 

 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 = 1.224 (BCF = 16.76)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.525E+012  hours   (2.719E+011 days)
    Half-Life from Model Lake : 7.118E+013  hours   (2.966E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000101        5.14         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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