ChemSpider 2D Image | 2-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-methyl-6-methoxy-4(3H)-quinazolinone | C23H29N3O4

2-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-methyl-6-methoxy-4(3H)-quinazolinone

  • Molecular FormulaC23H29N3O4
  • Average mass411.494 Da
  • Monoisotopic mass411.215820 Da
  • ChemSpider ID56857

More details:

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

2-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-methyl-6-methoxy-4(3H)-quinazolinone
2-(4-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-6-methoxy-3-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-6-methoxy-3-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}phényl)-6-méthoxy-3-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-6-methoxy-3-methyl-, (±)-
4(3H)-Quinazolinone, 2-[4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-6-methoxy-3-methyl- [ACD/Index Name]
95893-19-9 [RN]
2-(4-(2-Hydroxy-3-tert-butylamino-propoxy)phenyl)-3-methyl-6-methoxy-3,4-dihydroquinazolin-4-o
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
2-{4-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]PHENYL}-6-METHOXY-3-METHYLQUINAZOLIN-4-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 595.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 314.0±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 83 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 345.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-015  (Modified Grain method)
    Subcooled liquid VP: 2.17E-012 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):  5.167
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  858.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -18.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1542
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0916  (months      )
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5797
 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):  2.89E-010 Pa (2.17E-012 mm Hg)
  Log Koa (Koawin est  ): 21.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  1.12E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.7342 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4551
      Log Koc:  3.658 

 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 = 1.086 (BCF = 12.18)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+017  hours   (6.41E+015 days)
    Half-Life from Model Lake : 1.678E+018  hours   (6.993E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.54e-008       1.79         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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