ChemSpider 2D Image | 5-Methoxy-2,4-quinazolinediamine | C9H10N4O

5-Methoxy-2,4-quinazolinediamine

  • Molecular FormulaC9H10N4O
  • Average mass190.202 Da
  • Monoisotopic mass190.085464 Da
  • ChemSpider ID185326

More details:

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

2,4-Quinazolinediamine, 5-methoxy- [ACD/Index Name]
27018-21-9 [RN]
5-Methoxy-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-Methoxy-2,4-quinazolinediamine [ACD/IUPAC Name]
5-Méthoxy-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-methoxyquinazoline-2,4-diamine
5-Methoxy-quinazoline-2,4-diamine
137105-47-6 [RN]
2,4-Diamino-5-methoxy-1,3-benzodiazine
2,4-Diamino-5-methoxyquinazoline
More...

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

AIDS007528 [DBID]
AIDS-007528 [DBID]
BRN 0746085 [DBID]
PY 361 [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: 484.8±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±30.9 °C
    Index of Refraction: 1.732
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.31
    Polar Surface Area: 87 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 75.0±3.0 dyne/cm
    Molar Volume: 138.6±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  4375
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8186.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3214
   Biowin2 (Non-Linear Model)     :   0.2213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0512
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.5
      Log Koc:  2.588 

 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 = 0.246 (BCF = 1.763)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+008  hours   (4.504E+006 days)
    Half-Life from Model Lake : 1.179E+009  hours   (4.913E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.52e-005       1.28         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement