ChemSpider 2D Image | 2-quinoxalinol, 3,4-dihydro-3,3-dimethyl- | C10H12N2O

2-quinoxalinol, 3,4-dihydro-3,3-dimethyl-

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID517409

More details:






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

2(1H)-Quinoxalinone, 3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
2-quinoxalinol, 3,4-dihydro-3,3-dimethyl-
3,3-Dimethyl-3,4-dihydro-1H-quinoxalin-2-one
3,3-Dimethyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3,3-Dimethyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
3,3-Diméthyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3,3-Dimethyl-3,4-dihydroquinoxalin-2(1H)-one
80636-30-2 [RN]
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid isopropyl ester
[80636-30-2] [RN]
More...

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

MFCD00186947 [DBID]
A1254/0057283 [DBID]
AE-848/30539054 [DBID]
CCRIS 4693 [DBID]
ZINC03886454 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25309]
    • Safety:

      20/21/22 Novochemy [NC-25309]
      20/21/36/37/39 Novochemy [NC-25309]
      GHS07; GHS09 Novochemy [NC-25309]
      H332; H403 Novochemy [NC-25309]
      IRRITANT Matrix Scientific 061145
      P332+P313; P305+P351+P338 Novochemy [NC-25309]
      R52/53 Novochemy [NC-25309]
      Warning Novochemy [NC-25309]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 156.4±25.0 °C
Index of Refraction: 1.524
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 202.55
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.86
ACD/KOC (pH 7.4): 204.33
Polar Surface Area: 41 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 163.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-006  (Modified Grain method)
    Subcooled liquid VP: 6.02E-005 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):  3678
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2308.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.3935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.1209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8847
 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):  0.00803 Pa (6.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3760 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.7
      Log Koc:  2.151 

 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 = 0.376 (BCF = 2.378)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+007  hours   (5.793E+005 days)
    Half-Life from Model Lake : 1.517E+008  hours   (6.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000671        11           1000       
   Water     34.8            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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