ChemSpider 2D Image | MFCD00143063 | C7H10O2

MFCD00143063

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID55541

More details:

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

1,2-Cyclopentanedione, 3,4-dimethyl- [ACD/Index Name]
13494-06-9 [RN]
236-810-8 [EINECS]
3-(Pyrimidin-2-yl)benzoic acid [ACD/IUPAC Name]
3,4-DIMETHYL 1,2-CYCLOPENTANDIONE
3,4-Dimethyl-1,2-cyclopentadione
3,4-Dimethyl-1,2-cyclopentandion [German] [ACD/IUPAC Name]
3,4-Dimethyl-1,2-cyclopentanedione [ACD/IUPAC Name]
3,4-Diméthyl-1,2-cyclopentanedione [French] [ACD/IUPAC Name]
3,4-Dimethylcyclopentane-1,2-dione
More...

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

3268 [DBID]
50AIF51OCI [DBID]
UNII:50AIF51OCI [DBID]
FEMA No. 3268 [DBID]
W326801_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 187.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 63.6±4.4 °C
Index of Refraction: 1.451
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.38
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.38
Polar Surface Area: 34 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 121.7±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.184  (Modified Grain method)
    Subcooled liquid VP: 0.19 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):  1.211e+005
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5738.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 4.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2792 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.614
      Log Koc:  0.417 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3241  hours   (135 days)
    Half-Life from Model Lake : 3.545E+004  hours   (1477 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            12.1         1000       
   Water     45.5            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0838          3.24e+003    0          
     Persistence Time: 379 hr

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