ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-4-quinazolinamine | C19H19N3O5

N-(1,3-Benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-4-quinazolinamine

  • Molecular FormulaC19H19N3O5
  • Average mass369.371 Da
  • Monoisotopic mass369.132477 Da
  • ChemSpider ID178463

More details:






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

4-Quinazolinamine, N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxy- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-4-quinazolinamine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-6,7,8-triméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazolin-4-amine
150450-00-3 [RN]
4-((3,4-(methylenedioxy)benzyl)amino)-6,7,8-trimethoxyquinazoline
4-CH2BzN-3MeOQ
Benzo[1,3]dioxol-5-ylmethyl-(6,7,8-trimethoxy-quinazolin-4-yl)-amine
N-(Benzo[d][1,3]dioxol-5-ylmethyl)-6,7,8-trimethoxyquinazolin-4-amine

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

ER 017996 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 540.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.8±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 14.55
ACD/KOC (pH 5.5): 159.91
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.61
ACD/KOC (pH 7.4): 611.27
Polar Surface Area: 84 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 273.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  21.75
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.983E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -15.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4380
   Biowin6 (MITI Non-Linear Model):   0.1213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6051
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 18.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  7.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5839 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.667 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.952E+005
      Log Koc:  5.291 

 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 = 1.407 (BCF = 25.53)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+014  hours   (1.093E+013 days)
    Half-Life from Model Lake : 2.861E+015  hours   (1.192E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.28e-009       0.989        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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