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Search term: MF = 'C_{22}H_{17}BrN_{4}O_{4}'
ChemSpider 2D Image | 2-(4-Bromo-3-nitrophenyl)-4-imino-9,10-dimethoxy-6,7-dihydro-4H-pyrido[2,1-a]isoquinoline-3-carbonitrile | C22H17BrN4O4

2-(4-Bromo-3-nitrophenyl)-4-imino-9,10-dimethoxy-6,7-dihydro-4H-pyrido[2,1-a]isoquinoline-3-carbonitrile

  • Molecular FormulaC22H17BrN4O4
  • Average mass481.299 Da
  • Monoisotopic mass480.043304 Da
  • ChemSpider ID21350979

More details:

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

2-(4-Brom-3-nitrophenyl)-4-imino-9,10-dimethoxy-6,7-dihydro-4H-pyrido[2,1-a]isochinolin-3-carbonitril [German] [ACD/IUPAC Name]
2-(4-Bromo-3-nitrophényl)-4-imino-9,10-diméthoxy-6,7-dihydro-4H-pyrido[2,1-a]isoquinoléine-3-carbonitrile [French] [ACD/IUPAC Name]
2-(4-Bromo-3-nitrophenyl)-4-imino-9,10-dimethoxy-6,7-dihydro-4H-pyrido[2,1-a]isoquinoline-3-carbonitrile [ACD/IUPAC Name]
4H-Benzo[a]quinolizine-3-carbonitrile, 2-(4-bromo-3-nitrophenyl)-6,7-dihydro-4-imino-9,10-dimethoxy- [ACD/Index Name]
2-(4-bromo-3-nitrophenyl)-4-imino-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizine-3-carbonitrile
879774-85-3 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 620.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.1±34.3 °C
    Index of Refraction: 1.692
    Molar Refractivity: 117.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 228.51
    ACD/KOC (pH 5.5): 979.57
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1468.65
    ACD/KOC (pH 7.4): 6295.66
    Polar Surface Area: 115 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 305.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  4.14
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11678 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 :   1.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7285
   Biowin2 (Non-Linear Model)     :   0.8462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5565  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2663
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0264
 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):  6.8E-009 Pa (5.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  441 
       Octanol/air (Koa) model:  3.88E+004 
   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 =  84.4513 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.832000 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.716 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    :  2.236E+005
      Log Koc:  5.349 

 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 = 0.835 (BCF = 6.839)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.506E+013  hours   (3.544E+012 days)
    Half-Life from Model Lake :  9.28E+014  hours   (3.867E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.17e-006       1.85         1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.98e+003 hr

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