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ChemSpider 2D Image | N~4~-(3-Bromophenyl)-4a,8a-dihydro-4,6,7-quinazolinetriamine | C14H14BrN5

N4-(3-Bromophenyl)-4a,8a-dihydro-4,6,7-quinazolinetriamine

  • Molecular FormulaC14H14BrN5
  • Average mass332.198 Da
  • Monoisotopic mass331.043243 Da
  • ChemSpider ID5037499

More details:

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

4,6,7-Quinazolinetriamine, N4-(3-bromophenyl)-4a,8a-dihydro- [ACD/Index Name]
N4-(3-Bromophenyl)-4a,8a-dihydro-4,6,7-quinazolinetriamine [ACD/IUPAC Name]
N4-(3-Bromophényl)-4a,8a-dihydro-4,6,7-quinazolinetriamine [French] [ACD/IUPAC Name]
N4-(3-Bromphenyl)-4a,8a-dihydro-4,6,7-chinazolintriamin [German] [ACD/IUPAC Name]
STO509

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

Density: 1.7±0.1 g/cm3
Boiling Point: 492.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±31.5 °C
Index of Refraction: 1.768
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.40
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.19
ACD/KOC (pH 7.4): 188.19
Polar Surface Area: 89 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 192.7±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.48E-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):  73.06
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7791.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5024
 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):  9.97E-005 Pa (7.48E-007 mm Hg)
  Log Koa (Koawin est  ): 16.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  8.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7147 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.934E+004
      Log Koc:  4.595 

 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 = 1.135 (BCF = 13.65)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+012  hours   (2.631E+011 days)
    Half-Life from Model Lake : 6.888E+013  hours   (2.87E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       2.53e-009       0.525        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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