ChemSpider 2D Image | N-(4-Isopropylphenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide | C20H20N4O2

N-(4-Isopropylphenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID4695110

More details:

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

N-(4-Isopropylphenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-2-oxo-2,3,4,10-tétrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-4-carboxamide, 2,3,4,10-tetrahydro-N-[4-(1-methylethyl)phenyl]-2-oxo- [ACD/Index Name]
1008014-84-3 [RN]
2-Oxo-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine-4-carboxylic acid (4-isopropyl-phenyl)-amide
2-oxo-N-(4-propan-2-ylphenyl)-4,10-dihydro-3H-pyrimido[1,2-a]benzimidazole-4-carboxamide
2-oxo-N-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
N-[4-(methylethyl)phenyl](2-oxo(1,3,4,5-tetrahydropyrimidino[1,2-a]benzimidazol-4-yl))carboxamide

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

BAS 10853057 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.75
    ACD/KOC (pH 5.5): 441.15
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.75
    ACD/KOC (pH 7.4): 441.17
    Polar Surface Area: 74 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 258.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  254.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -12.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.3596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1652  (months      )
   Biowin4 (Primary Survey Model) :   3.3736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2665
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0941
 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):  6.32E-010 Pa (4.74E-012 mm Hg)
  Log Koa (Koawin est  ): 14.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+003 
       Octanol/air (Koa) model:  52.5 
   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 = 257.7794 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.875 Min
   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    :  2.1E+005
      Log Koc:  5.322 

 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 = 0.558 (BCF = 3.614)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+011  hours   (9.331E+009 days)
    Half-Life from Model Lake : 2.443E+012  hours   (1.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0119          0.996        1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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