Found 146 results

Search term: MF = 'C_{18}H_{11}F_{3}N_{4}O'
ChemSpider 2D Image | 1-Oxo-3-phenyl-3-(trifluoromethyl)-1,2,3,5-tetrahydropyrimido[1,6-a]benzimidazole-4-carbonitrile | C18H11F3N4O

1-Oxo-3-phenyl-3-(trifluoromethyl)-1,2,3,5-tetrahydropyrimido[1,6-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC18H11F3N4O
  • Average mass356.301 Da
  • Monoisotopic mass356.088501 Da
  • ChemSpider ID3659041

More details:

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

1-Oxo-3-phenyl-3-(trifluormethyl)-1,2,3,5-tetrahydropyrimido[1,6-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-Oxo-3-phenyl-3-(trifluoromethyl)-1,2,3,5-tetrahydropyrimido[1,6-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-Oxo-3-phényl-3-(trifluorométhyl)-1,2,3,5-tétrahydropyrimido[1,6-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrimido[1,6-a]benzimidazole-4-carbonitrile, 1,2,3,5-tetrahydro-1-oxo-3-phenyl-3-(trifluoromethyl)- [ACD/Index Name]

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

MLS000570798 [DBID]
SMR000150608 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 695.31
ACD/KOC (pH 5.5): 3756.54
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 390.85
ACD/KOC (pH 7.4): 2111.67
Polar Surface Area: 68 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 231.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-008 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):  26.03
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0749
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7371  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4167
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9469 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+004
      Log Koc:  4.422 

 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 = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.17E+008  hours   (1.738E+007 days)
    Half-Life from Model Lake :  4.55E+009  hours   (1.896E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000798        7.77         1000       
   Water     13.5            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.42e+003 hr

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