ChemSpider 2D Image | N-(3-Bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine | C16H12BrN5

N-(3-Bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine

  • Molecular FormulaC16H12BrN5
  • Average mass354.204 Da
  • Monoisotopic mass353.027588 Da
  • ChemSpider ID4485445

More details:

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

1H-Pyrazolo[4,3-g]quinazolin-5-amine, N-(3-bromophenyl)-1-methyl- [ACD/Index Name]
N-(3-Bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine [ACD/IUPAC Name]
N-(3-Bromophényl)-1-méthyl-1H-pyrazolo[4,3-g]quinazolin-5-amine [French] [ACD/IUPAC Name]
N-(3-Bromphenyl)-1-methyl-1H-pyrazolo[4,3-g]chinazolin-5-amin [German] [ACD/IUPAC Name]
(3-Bromo-phenyl)-(1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-yl)-amine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 517.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.7±28.7 °C
Index of Refraction: 1.762
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 576.42
ACD/KOC (pH 5.5): 2800.33
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1010.86
ACD/KOC (pH 7.4): 4910.92
Polar Surface Area: 56 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 217.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-010  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  0.1422
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1455  (months      )
   Biowin4 (Primary Survey Model) :   3.0748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2847
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.3931 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4052
      Log Koc:  3.608 

 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 = 2.459 (BCF = 287.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+010  hours   (1.453E+009 days)
    Half-Life from Model Lake : 3.804E+011  hours   (1.585E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       2.59e-006       0.878        1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement