Found 1538 results

Search term: MF = 'C_{20}H_{13}N_{3}'
ChemSpider 2D Image | 6-Phenylbenzimidazo[1,2-c]quinazoline | C20H13N3

6-Phenylbenzimidazo[1,2-c]quinazoline

  • Molecular FormulaC20H13N3
  • Average mass295.337 Da
  • Monoisotopic mass295.110962 Da
  • ChemSpider ID544189

More details:

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

28381-92-2 [RN]
6-Phenylbenzimidazo[1,2-c]chinazolin [German] [ACD/IUPAC Name]
6-Phenylbenzimidazo[1,2-c]quinazoline [ACD/IUPAC Name]
6-Phénylbenzimidazo[1,2-c]quinazoline [French] [ACD/IUPAC Name]
6-phenylbenzo[4,5]imidazo[1,2-c]quinazoline
6-Phenylbenzo[4,5]imidazo[1,2-c]-quinazoline
6-Phenyl-benzo[4,5]imidazo[1,2-c]quinazoline
Benzimidazo[1,2-c]quinazoline, 6-phenyl- [ACD/Index Name]
[28381-92-2] [RN]
6-phenyl-benzimidazo[1,2-c]quinazoline
More...

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

CCRIS 4693 [DBID]
EU-0017676 [DBID]
MLS000589913 [DBID]
SMR000217072 [DBID]
ZINC00500711 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2451.11
ACD/KOC (pH 5.5): 9265.80
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2467.23
ACD/KOC (pH 7.4): 9326.74
Polar Surface Area: 30 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 232.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.05E-009 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):  0.07312
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0777
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7692  (months      )
   Biowin4 (Primary Survey Model) :   2.7243  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  5.4E-007 Pa (4.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56 
       Octanol/air (Koa) model:  62.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0303 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.8E+004
      Log Koc:  4.763 

 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 = 3.035 (BCF = 1083)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+008  hours   (6.129E+006 days)
    Half-Life from Model Lake : 1.605E+009  hours   (6.687E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0083          4.93         1000       
   Water     6.95            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement