ChemSpider 2D Image | Isopropyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate | C21H19ClN4O4

Isopropyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID12264233

More details:






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

4-(2-Chloro-5-nitrophényl)-2-méthyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate [ACD/IUPAC Name]
Isopropyl-4-(2-chlor-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxylat [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxylic acid, 4-(2-chloro-5-nitrophenyl)-1,4-dihydro-2-methyl-, 1-methylethyl ester [ACD/Index Name]
4-(2-Chloro-5-nitro-phenyl)-2-methyl-1,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid isopropyl ester
879599-06-1 [RN]
isopropyl 4-(2-chloro-5-nitrophenyl)-2-methyl-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylate
propan-2-yl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5674.77
ACD/KOC (pH 5.5): 16041.17
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6843.11
ACD/KOC (pH 7.4): 19343.76
Polar Surface Area: 102 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 292.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-013  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  0.02603
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -12.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5548
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9257
 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):  1.13E-008 Pa (8.48E-011 mm Hg)
  Log Koa (Koawin est  ): 17.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  2.12E+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 = 228.8208 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.525E+005
      Log Koc:  5.183 

 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 = 3.369 (BCF = 2340)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+011  hours   (9.334E+009 days)
    Half-Life from Model Lake : 2.444E+012  hours   (1.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000342        0.862        1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 3.86e+003 hr




                    

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