ChemSpider 2D Image | Verubulin | C17H17N3O

Verubulin

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID9589686

More details:

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

4-Quinazolinamine, N-(4-methoxyphenyl)-N,2-dimethyl- [ACD/Index Name]
827031-83-4 [RN]
N-(4-Methoxyphenyl)-N,2-dimethyl-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-N,2-dimethyl-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-N,2-diméthyl-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine
Verubulin [INN] [USAN]
verubulina [Spanish] [INN]
vérubuline [French] [INN]
verubulinum [Latin] [INN]
More...

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

9253 [DBID]
MPC-6827 [DBID]
MX-128495 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 398.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.9±26.8 °C
    Index of Refraction: 1.652
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 21.23
    ACD/KOC (pH 5.5): 172.04
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 154.93
    ACD/KOC (pH 7.4): 1255.29
    Polar Surface Area: 38 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 234.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-006 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):  1.909
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.4121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3551
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7041 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 2.841 (BCF = 694.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+007  hours   (5.488E+005 days)
    Half-Life from Model Lake : 1.437E+008  hours   (5.986E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00039         1.52         1000       
   Water     7.48            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.31            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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