ChemSpider 2D Image | (3R)-1-Amino-3-(2,4-dichlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile | C19H11Cl2N5

(3R)-1-Amino-3-(2,4-dichlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

  • Molecular FormulaC19H11Cl2N5
  • Average mass380.230 Da
  • Monoisotopic mass379.039154 Da
  • ChemSpider ID1023556

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-Amino-3-(2,4-dichlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [ACD/IUPAC Name]
(3R)-1-Amino-3-(2,4-dichlorophényl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [French] [ACD/IUPAC Name]
(3R)-1-Amino-3-(2,4-dichlorphenyl)-3,5-dihydropyrido[1,2-a]benzimidazol-2,4-dicarbonitril [German] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile, 1-amino-3-(2,4-dichlorophenyl)-3,5-dihydro-, (3R)- [ACD/Index Name]

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

ZINC00989259 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.5±30.1 °C
Index of Refraction: 1.765
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.81
ACD/KOC (pH 5.5): 2343.25
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.41
ACD/KOC (pH 7.4): 2353.72
Polar Surface Area: 89 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 86.6±5.0 dyne/cm
Molar Volume: 240.2±5.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  55.81
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1406.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5852
   Biowin2 (Non-Linear Model)     :   0.6043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4164  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4249
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8932
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 13.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0883 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.027E+005
      Log Koc:  5.307 

 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 = 1.648 (BCF = 44.47)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+009  hours   (8.696E+007 days)
    Half-Life from Model Lake : 2.277E+010  hours   (9.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00247         4.27         1000       
   Water     6.68            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.214           3.89e+004    0          
     Persistence Time: 6.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement