ChemSpider 2D Image | Isopropyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate | C21H20N4O4

Isopropyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID3277097

More details:

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

2-Méthyl-4-(3-nitrophényl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxylat [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxylic acid, 1,4-dihydro-2-methyl-4-(3-nitrophenyl)-, 1-methylethyl ester [ACD/Index Name]
158746-60-2 [RN]
2-Methyl-4-(3-nitro-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid isopropyl ester
AC1N3AE9
AGN-PC-0JZTUZ
AKOS002323209
AKOS016320096
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/11429964 [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: 569.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 106.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1596.17
    ACD/KOC (pH 5.5): 6343.18
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2061.77
    ACD/KOC (pH 7.4): 8193.50
    Polar Surface Area: 102 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 283.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-010 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):  0.1514
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1961
   Biowin2 (Non-Linear Model)     :   0.0522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.2938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4503
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6189
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  3.6E+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 = 229.0188 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.548E+004
      Log Koc:  4.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.873 (BCF = 746.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+011  hours   (6.629E+009 days)
    Half-Life from Model Lake : 1.736E+012  hours   (7.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000178        0.72         1000       
   Water     7.38            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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