ChemSpider 2D Image | 1-(2,4-Dimethylbenzyl)-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone | C19H22N2O

1-(2,4-Dimethylbenzyl)-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID679320

More details:






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

1-(2,4-Dimethyl-benzyl)-3,3-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
1-(2,4-Dimethylbenzyl)-3,3-dimethyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1-(2,4-Dimethylbenzyl)-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
1-(2,4-Diméthylbenzyl)-3,3-diméthyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
1-(2,4-dimethylbenzyl)-3,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
2(1H)-Quinoxalinone, 1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
1-[(2,4-dimethylphenyl)methyl]-3,3-dimethyl-4H-quinoxalin-2-one
381207-17-6 [RN]
AC1LFF70
AKOS000676239
More...

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

BAS 01403764 [DBID]
BIM-0036446.P001 [DBID]
CBMicro_036344 [DBID]
EU-0004771 [DBID]
ZINC00267416 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.8±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±29.8 °C
Index of Refraction: 1.576
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1178.52
ACD/KOC (pH 5.5): 5433.21
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1226.65
ACD/KOC (pH 7.4): 5655.09
Polar Surface Area: 32 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 269.1±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  4.816
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5092
   Biowin2 (Non-Linear Model)     :   0.2776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9976  (months      )
   Biowin4 (Primary Survey Model) :   3.2295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0416
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9219
 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):  6.32E-005 Pa (4.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6671 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.028E+004
      Log Koc:  4.307 

 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 = 2.401 (BCF = 251.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.89E+006  hours   (3.704E+005 days)
    Half-Life from Model Lake : 9.698E+007  hours   (4.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00175         5.88         1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement