ChemSpider 2D Image | Ethyl 2-(3-methyl-4,4-diphenyl-3,4-dihydro-2-quinazolinyl)propanoate | C26H26N2O2

Ethyl 2-(3-methyl-4,4-diphenyl-3,4-dihydro-2-quinazolinyl)propanoate

  • Molecular FormulaC26H26N2O2
  • Average mass398.497 Da
  • Monoisotopic mass398.199432 Da
  • ChemSpider ID546625

More details:

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

2-(3-Méthyl-4,4-diphényl-3,4-dihydro-2-quinazolinyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
2-Quinazolineacetic acid, 3,4-dihydro-α,3-dimethyl-4,4-diphenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(3-methyl-4,4-diphenyl-3,4-dihydro-2-quinazolinyl)propanoate [ACD/IUPAC Name]
Ethyl-2-(3-methyl-4,4-diphenyl-3,4-dihydro-2-chinazolinyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(3,4-dihydro-3-methyl-4,4-diphenyl-2-quinazolinyl)-, ethyl ester
2-(3-Methyl-4,4-diphenyl-3,4-dihydro-quinazolin-2-yl)-propionic acid ethyl ester
ethyl 2-(3-methyl-4,4-diphenyl-3,4-dihydroquinazolin-2-yl)propanoate
ETHYL 2-(3-METHYL-4,4-DIPHENYLQUINAZOLIN-2-YL)PROPANOATE

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

A2284/0096202 [DBID]
EU-0052499 [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: 519.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 145.39
ACD/KOC (pH 5.5): 555.37
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1936.29
ACD/KOC (pH 7.4): 7396.48
Polar Surface Area: 42 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 358.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  1.391
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8043
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0530
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  96.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1374 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.078E+006
      Log Koc:  6.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.231 (BCF = 1703)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+008  hours   (6.057E+006 days)
    Half-Life from Model Lake : 1.586E+009  hours   (6.608E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00177         3.09         1000       
   Water     7.64            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  22.1            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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