ChemSpider 2D Image | 4-Methyl-2-quinazolinamine | C9H9N3

4-Methyl-2-quinazolinamine

  • Molecular FormulaC9H9N3
  • Average mass159.188 Da
  • Monoisotopic mass159.079651 Da
  • ChemSpider ID236804

More details:

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

2-Quinazolinamine, 4-methyl- [ACD/Index Name]
4-Methyl-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Methyl-2-quinazolinamine [ACD/IUPAC Name]
4-Méthyl-2-quinazolinamine [French] [ACD/IUPAC Name]
4-methylquinazolin-2-amine
6141-02-2 [RN]
[6141-02-2] [RN]
2-Amino-4-methylquinazoline
4-Methyl-quinazolin-2-ylamine
6186-12-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02.02.6141 [DBID]
NCGC00014114 [DBID]
NCI60_000243 [DBID]
NCIStruc1_000219 [DBID]
NCIStruc2_000138 [DBID]
NSC110275 [DBID]
NSC-110275 [DBID]
ZINC00548469 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 210.6±13.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 3.53
    ACD/KOC (pH 5.5): 66.56
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.52
    ACD/KOC (pH 7.4): 160.52
    Polar Surface Area: 52 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 128.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000646 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):  2951
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2306.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.331E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -4.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4927
   Biowin2 (Non-Linear Model)     :   0.3585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  0.0861 Pa (0.000646 mm Hg)
  Log Koa (Koawin est  ): 6.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  6.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  4.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1627 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 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 = 0.534 (BCF = 3.423)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1876  hours   (78.17 days)
    Half-Life from Model Lake : 2.057E+004  hours   (857.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           7.51         1000       
   Water     38.8            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 718 hr

    Click to predict properties on the Chemicalize site


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