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Search term: MF = 'C_{21}H_{15}N_{5}O_{2}'
ChemSpider 2D Image | MFCD01066699 | C21H15N5O2

MFCD01066699

  • Molecular FormulaC21H15N5O2
  • Average mass369.376 Da
  • Monoisotopic mass369.122589 Da
  • ChemSpider ID971031

More details:

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

11-(3-NITROANILINO)-2,3-DIHYDRO-1H-CYCLOPENTA[4,5]PYRIDO[1,2-A]BENZIMIDAZOLE-4-CARBONITRILE
11-[(3-Nitrophenyl)amino]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-[(3-Nitrophenyl)amino]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-[(3-Nitrophényl)amino]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1H-Cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile, 2,3-dihydro-11-[(3-nitrophenyl)amino]- [ACD/Index Name]
MFCD01066699
16-[(3-nitrophenyl)amino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8,10,15-hexaene-10-carbonitrile

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

BAS 00653544 [DBID]
ZINC00886125 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.772
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 900.97
ACD/KOC (pH 5.5): 4321.89
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1064.81
ACD/KOC (pH 7.4): 5107.80
Polar Surface Area: 99 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 250.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-022  (Modified Grain method)
    Subcooled liquid VP: 6.76E-019 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):  0.1084
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.767E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -24.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.8376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5110
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0065
 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):  9.01E-017 Pa (6.76E-019 mm Hg)
  Log Koa (Koawin est  ): 28.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+010 
       Octanol/air (Koa) model:  1.23E+016 
   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 =  72.0123 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.674E+005
      Log Koc:  5.427 

 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 = 2.238 (BCF = 172.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.489E+023  hours   (1.454E+022 days)
    Half-Life from Model Lake : 3.806E+024  hours   (1.586E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       5.81e-008       3.56         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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