ChemSpider 2D Image | RT4AQ22KS4 | C8H12O2

RT4AQ22KS4

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID13028

More details:






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

1,3-Cyclobutanedione, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-Tetramethyl-1,3-cyclobutandion [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-1,3-cyclobutanedione [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-1,3-cyclobutanedione [French] [ACD/IUPAC Name]
2,2,4,4-tetramethylcyclobutane-1,3-dione
213-269-6 [EINECS]
933-52-8 [RN]
RT4AQ22KS4
Tetramethyl-1,3-cyclobutanedione
[933-52-8]
More...

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

AI3-15918 [DBID]
e2 [DBID]
HSDB 5522 [DBID]
NCIOpen2_000393 [DBID]
NSC 46472 [DBID]
NSC 72172 [DBID]
NSC46472 [DBID]
NSC72172 [DBID]
T21008_ALDRICH [DBID]
ZINC00404467 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 208.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 74.3±17.4 °C
Index of Refraction: 1.443
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 75.64
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 75.64
Polar Surface Area: 34 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 140.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.177  (Modified Grain method)
    Subcooled liquid VP: 0.217 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):  559.8
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1734e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.832E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3266
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6675
   Biowin6 (MITI Non-Linear Model):   0.7352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9344
 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):  28.9 Pa (0.217 mm Hg)
  Log Koa (Koawin est  ): 8.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  6.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-006 
       Mackay model           :  8.29E-006 
       Octanol/air (Koa) model:  0.00493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1216 E-12 cm3/molecule-sec
      Half-Life =     5.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627
      Log Koc:  0.420 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+004  hours   (839.7 days)
    Half-Life from Model Lake : 2.199E+005  hours   (9164 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.246           121          1000       
   Water     16.4            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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