ChemSpider 2D Image | 2-(2,5-Dimethoxybenzyl)-3-[2-(dimethylamino)ethyl]-6-isopropoxy-4(3H)-quinazolinone | C24H31N3O4

2-(2,5-Dimethoxybenzyl)-3-[2-(dimethylamino)ethyl]-6-isopropoxy-4(3H)-quinazolinone

  • Molecular FormulaC24H31N3O4
  • Average mass425.521 Da
  • Monoisotopic mass425.231445 Da
  • ChemSpider ID56858

More details:

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

2-(2,5-Dimethoxybenzyl)-3-[2-(dimethylamino)ethyl]-6-isopropoxy-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2,5-Dimethoxybenzyl)-3-[2-(dimethylamino)ethyl]-6-isopropoxy-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(2,5-Diméthoxybenzyl)-3-[2-(diméthylamino)éthyl]-6-isopropoxy-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[(2,5-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]-6-(1-methylethoxy)- [ACD/Index Name]
103315-31-7 [RN]

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

MCI 176 [DBID]
Mci-176 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 5.21
ACD/KOC (pH 7.4): 43.35
Polar Surface Area: 64 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 371.0±7.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-009 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):  1.575
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -14.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5210
   Biowin2 (Non-Linear Model)     :   0.2847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7500  (months      )
   Biowin4 (Primary Survey Model) :   3.2272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0819
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9278
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  6.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.2687 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.677 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.002E+004
      Log Koc:  4.302 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.882E+013  hours   (1.201E+012 days)
    Half-Life from Model Lake : 3.145E+014  hours   (1.31E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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-007       0.65         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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