ChemSpider 2D Image | 1-Cyclopropyl-1,3-butanedione | C7H10O2

1-Cyclopropyl-1,3-butanedione

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID9194051

More details:






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

1,3-Butanedione, 1-cyclopropyl- [ACD/Index Name]
1-Cyclopropyl-1,3-butandion [German] [ACD/IUPAC Name]
1-Cyclopropyl-1,3-butanedione [ACD/IUPAC Name]
1-Cyclopropyl-1,3-butanedione [French] [ACD/IUPAC Name]
1-cyclopropylbutane-1,3-dione
21573-10-4 [RN]
MFCD00511094 [MDL number]
(R)-2-Amino-2,4-dimethylpentanoic acid
[21573-10-4]
104010-37-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00159636 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 198.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 70.1±16.8 °C
Index of Refraction: 1.476
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.23
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 84.74
Polar Surface Area: 34 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 114.6±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.947  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.794e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.763E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -5.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.5772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6740
   Biowin6 (MITI Non-Linear Model):   0.7930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2019
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  115 Pa (0.866 mm Hg)
  Log Koa (Koawin est  ): 6.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-008 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-007 
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8506 E-12 cm3/molecule-sec
      Half-Life =    12.574 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.293
      Log Koc:  0.360 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+004  hours   (1058 days)
    Half-Life from Model Lake : 2.771E+005  hours   (1.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.553           302          1000       
   Water     36.2            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 576 hr




                    

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