ChemSpider 2D Image | 5,6-DIHYDROBENZO[H]QUINAZOLIN-2-AMINE | C12H11N3

5,6-DIHYDROBENZO[H]QUINAZOLIN-2-AMINE

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID2044169

More details:

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

5,6-Dihydrobenzo[h]chinazolin-2-amin [German] [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]quinazolin-2-amine [French] [ACD/IUPAC Name]
5,6-DIHYDROBENZO[H]QUINAZOLIN-2-AMINE [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]quinazolin-2-ylamine
Benzo[h]quinazolin-2-amine, 5,6-dihydro- [ACD/Index Name]
T B666 CN EN&T&J DZ [WLN]
[66521-84-4] [RN]
3,5-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
5,6-Dihydrobenzo(h)quinazoliN-2-amine
5,6-dihydrobenzo[h]quinazoline-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00167822 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 255.1±15.4 °C
    Index of Refraction: 1.685
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.30
    ACD/KOC (pH 5.5): 1076.29
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.12
    ACD/KOC (pH 7.4): 1109.94
    Polar Surface Area: 52 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 154.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-005 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):  20.07
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5292
   Biowin2 (Non-Linear Model)     :   0.3670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1625
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 7.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0934 E-12 cm3/molecule-sec
      Half-Life =     1.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  611
      Log Koc:  2.786 

 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 = 1.322 (BCF = 20.99)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5447  hours   (227 days)
    Half-Life from Model Lake : 5.954E+004  hours   (2481 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.587           36.2         1000       
   Water     18.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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