ChemSpider 2D Image | 3-Benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one | C26H31N3O2

3-Benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID1460555

More details:






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

3-Benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]chinazolin-4(3H)-on [German] [ACD/IUPAC Name]
3-Benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one [ACD/IUPAC Name]
3-Benzyl-5,5-diéthyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(3H)-one, 5,5-diethyl-5,6-dihydro-2-[(3-hydroxypropyl)amino]-3-(phenylmethyl)- [ACD/Index Name]
332168-03-3 [RN]
3-benzyl-5,5-diethyl-2-(3-hydroxypropylamino)-6H-benzo[h]quinazolin-4-one
3-benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-3H,4H,5H,6H-benzo[h]quinazolin-4-one
5,5-diethyl-2-[(3-hydroxypropyl)amino]-3-benzyl-3,5,6-trihydrobenzo[h]quinazolin-4-one

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

A2519/0107073 [DBID]
BAS 01217198 [DBID]
ChemDiv1_021268 [DBID]
ZINC02270187 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.5±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 1971.07
ACD/KOC (pH 5.5): 7604.01
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2292.46
ACD/KOC (pH 7.4): 8843.88
Polar Surface Area: 65 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 355.2±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-016  (Modified Grain method)
    Subcooled liquid VP: 2.59E-013 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):  0.01882
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -17.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1172  (months      )
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0358
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7323
 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):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 23.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  3.46E+010 
   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 = 134.3686 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6.937E+005
      Log Koc:  5.841 

 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 = 3.251 (BCF = 1780)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.385E+015  hours   (3.077E+014 days)
    Half-Life from Model Lake : 8.057E+016  hours   (3.357E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       2.55e-006       1.67         1000       
   Water     2.47            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 5.18e+003 hr




                    

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