ChemSpider 2D Image | N~2~-(4,6-Dimethyl-2-pyrimidinyl)-2,4-quinazolinediamine | C14H14N6

N2-(4,6-Dimethyl-2-pyrimidinyl)-2,4-quinazolinediamine

  • Molecular FormulaC14H14N6
  • Average mass266.301 Da
  • Monoisotopic mass266.127991 Da
  • ChemSpider ID814304

More details:

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

2,4-Quinazolinediamine, N2-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
4-quinazolinamine, 2-[(4,6-dimethyl-2-pyrimidinyl)imino]-1,2-dihydro-, (2E)-
N2-(4,6-Dimethyl-2-pyrimidinyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
N2-(4,6-Dimethyl-2-pyrimidinyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
N2-(4,6-Diméthyl-2-pyrimidinyl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
(2E)-2-[(4,6-dimethylpyrimidin-2-yl)imino]-1,2-dihydroquinazolin-4-amine
(4-Amino-1H-quinazolin-2-ylidene)-(4,6-dimethyl-pyrimidin-2-yl)-amine
2-N-(4,6-dimethylpyrimidin-2-yl)quinazoline-2,4-diamine
573694-93-6 [RN]
N*2*-(4,6-Dimethyl-pyrimidin-2-yl)-quinazoline-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06575686 [DBID]
ZINC00528337 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 567.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±27.9 °C
    Index of Refraction: 1.742
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.42
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 12.79
    ACD/KOC (pH 7.4): 193.87
    Polar Surface Area: 90 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 75.8±3.0 dyne/cm
    Molar Volume: 197.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-009  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  31.41
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.906E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2626
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1911  (months      )
   Biowin4 (Primary Survey Model) :   3.1097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2715
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  6.28E-005 Pa (4.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0478 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.0890 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.211 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1068
      Log Koc:  3.028 

 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 = 1.812 (BCF = 64.8)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.077E+010  hours   (8.654E+008 days)
    Half-Life from Model Lake : 2.266E+011  hours   (9.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       7.67e-007       0.807        1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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