ChemSpider 2D Image | 3-(2,4-Dimethylphenyl)-2-hydrazino-4(3H)-quinazolinone | C16H16N4O

3-(2,4-Dimethylphenyl)-2-hydrazino-4(3H)-quinazolinone

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID4143435

More details:

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

3-(2,4-Dimethylphenyl)-2-hydrazino-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2,4-Dimethylphenyl)-2-hydrazino-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2,4-Diméthylphényl)-2-hydrazino-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2,4-dimethylphenyl)-2-hydrazinoquinazolin-4(3H)-one
3-(2,4-Dimethylphenyl)-2-hydrazinylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(2,4-dimethylphenyl)-2-hydrazinyl- [ACD/Index Name]
77066-13-8 [RN]
3-(2,4-dimethylphenyl)-2-hydrazinyl-3,4-dihydroquinazolin-4-one
3-(2,4-dimethylphenyl)-2-hydrazinylquinazolin-4-one
4(3H)-Quinazolinone,3-(2,4-dimethylphenyl)-2-hydrazinyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000417152 [DBID]
SMR000264348 [DBID]
ZINC04205871 [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: 482.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.8±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.24
ACD/KOC (pH 5.5): 350.93
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.25
ACD/KOC (pH 7.4): 351.09
Polar Surface Area: 71 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 217.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  176.2
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2277
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1433
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0496 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5963
      Log Koc:  3.775 

 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 = 1.064 (BCF = 11.6)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.952E+011  hours   (4.147E+010 days)
    Half-Life from Model Lake : 1.086E+013  hours   (4.524E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       6.24e-008       3.09         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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