ChemSpider 2D Image | 6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide | C18H17N3O2


  • Molecular FormulaC18H17N3O2
  • Average mass307.346 Da
  • Monoisotopic mass307.132080 Da
  • ChemSpider ID8058704

More details:

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

2-Naphthalenecarboxamide, 6-(6,7-dihydro-7-hydroxy-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl- [ACD/Index Name]
6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-méthyl-2-naphtamide [French] [ACD/IUPAC Name]
6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamid [German] [ACD/IUPAC Name]
6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide [ACD/IUPAC Name]
426219-18-3 [RN]
426219-23-0 [RN]
426219-32-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 685.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.2±28.7 °C
Index of Refraction: 1.695
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.86
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 68.27
Polar Surface Area: 67 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 227.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-015  (Modified Grain method)
    Subcooled liquid VP: 2.16E-012 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):  197.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1467.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.4043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1491
 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-010 Pa (2.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  4.99E+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 = 110.8067 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 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    :  530.4
      Log Koc:  2.725 

 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 = 0.879 (BCF = 7.57)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.603E+013  hours   (3.168E+012 days)
    Half-Life from Model Lake : 8.294E+014  hours   (3.456E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.47e-005       2.32         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.45e+003 hr


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