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Search term: MF = 'C_{14}H_{11}BrN_{4}'
ChemSpider 2D Image | N~4~-(3-Bromophenyl)-4,7-quinazolinediamine | C14H11BrN4

N4-(3-Bromophenyl)-4,7-quinazolinediamine

  • Molecular FormulaC14H11BrN4
  • Average mass315.168 Da
  • Monoisotopic mass314.016693 Da
  • ChemSpider ID4485212

More details:

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

4,7-quinazolinediamine, N4-(3-bromophenyl)- [ACD/Index Name]
N4-(3-Bromophenyl)-4,7-quinazolinediamine [ACD/IUPAC Name]
N4-(3-Bromophényl)-4,7-quinazolinediamine [French] [ACD/IUPAC Name]
N4-(3-bromophenyl)quinazoline-4,7-diamine
N4-(3-Bromphenyl)-4,7-chinazolindiamin [German] [ACD/IUPAC Name]
169205-81-6 [RN]
7-amino-4-[(3-bromophenyl)amino]quinazoline
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL420624/
N*4*-(3-Bromo-phenyl)-quinazoline-4,7-diamine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 487.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.3±27.3 °C
Index of Refraction: 1.780
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 18.27
ACD/KOC (pH 5.5): 138.18
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 188.46
ACD/KOC (pH 7.4): 1425.64
Polar Surface Area: 64 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 194.5±3.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.71E-007 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):  12.57
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0197
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0968  (months      )
   Biowin4 (Primary Survey Model) :   3.0227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3084
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  7.61E-005 Pa (5.71E-007 mm Hg)
  Log Koa (Koawin est  ): 15.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.2571 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.350 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6082
      Log Koc:  3.784 

 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 = 1.916 (BCF = 82.33)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+011  hours   (5.538E+009 days)
    Half-Life from Model Lake :  1.45E+012  hours   (6.042E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.13e-007       0.878        1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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