ChemSpider 2D Image | N-(6-Methyl-4-phenyl-2-quinazolinyl)glycine | C17H15N3O2

N-(6-Methyl-4-phenyl-2-quinazolinyl)glycine

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID700303

More details:

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

Glycine, N-(6-methyl-4-phenyl-2-quinazolinyl)- [ACD/Index Name]
N-(6-Methyl-4-phenyl-2-chinazolinyl)glycin [German] [ACD/IUPAC Name]
N-(6-Methyl-4-phenyl-2-quinazolinyl)glycine [ACD/IUPAC Name]
N-(6-Méthyl-4-phényl-2-quinazolinyl)glycine [French] [ACD/IUPAC Name]
(6-Methyl-4-phenyl-quinazolin-2-ylamino)-acetic acid
2-((6-methyl-4-phenylquinazolin-2-yl)amino)acetic acid
2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetic acid
2-[(6-methyl-4-phenyl-quinazolin-2-yl)amino]acetic acid
333749-21-6 [RN]
MFCD02578690 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551530 [DBID]
SMR000145455 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.3±30.7 °C
Index of Refraction: 1.696
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.99
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 222.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  65.59
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6296
   Biowin2 (Non-Linear Model)     :   0.4889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0196
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1460
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4207 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2727
      Log Koc:  3.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+008  hours   (4.237E+006 days)
    Half-Life from Model Lake : 1.109E+009  hours   (4.623E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00237         7.46         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.413           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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