ChemSpider 2D Image | N~2~-(2,5-Dimethylphenyl)-N~4~-(2-furylmethyl)-2,4-quinazolinediamine | C21H20N4O

N2-(2,5-Dimethylphenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID1680549

More details:

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

2,4-Quinazolinediamine, N2-(2,5-dimethylphenyl)-N4-(2-furanylmethyl)- [ACD/Index Name]
N2-(2,5-Dimethylphenyl)-N4-(2-furylmethyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
N2-(2,5-Dimethylphenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
N2-(2,5-Diméthylphényl)-N4-(2-furylméthyl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
N2-(2,5-Dimethylphenyl)-N4-(2-furylmethyl)quinazoline-2,4-diamine
(2E)-2-[(2,5-dimethylphenyl)imino]-N-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-amine
2-N-(2,5-dimethylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
421578-33-8 [RN]
N*2*-(2,5-Dimethyl-phenyl)-N*4*-furan-2-ylmethyl-quinazoline-2,4-diamine
N2-(2,5-dimethylphenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine

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

ChemDiv1_009672 [DBID]
ZINC02895400 [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: 543.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±32.9 °C
    Index of Refraction: 1.706
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 8.02
    ACD/KOC (pH 5.5): 39.30
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 282.80
    ACD/KOC (pH 7.4): 1386.05
    Polar Surface Area: 63 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 271.5±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-008 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):  0.1261
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53749 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2254
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0184  (months      )
   Biowin4 (Primary Survey Model) :   2.9970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5185
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4247
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.8291 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.529 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.183E+005
      Log Koc:  5.503 

 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 = 3.560 (BCF = 3633)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.244E+007  hours   (3.018E+006 days)
    Half-Life from Model Lake : 7.902E+008  hours   (3.293E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00139         0.751        1000       
   Water     4.08            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 4.13e+003 hr

    Click to predict properties on the Chemicalize site


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