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ChemSpider 2D Image | 1-Methylcyclobutanecarbaldehyde | C6H10O

1-Methylcyclobutanecarbaldehyde

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID14756847

More details:

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

1-Methylcyclobutancarbaldehyd [German] [ACD/IUPAC Name]
1-Methylcyclobutanecarbaldehyde [ACD/IUPAC Name]
1-Méthylcyclobutanecarbaldéhyde [French] [ACD/IUPAC Name]
Cyclobutanecarboxaldehyde, 1-methyl- [ACD/Index Name]
1-methylcyclobutane-1-carbaldehyde
1-Methyl-cyclobutanecarbaldehyde
1-methylcyclobutanecarboxaldehyde
65338-30-9 [RN]
MFCD18533416

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 113.1±9.0 °C at 760 mmHg
    Vapour Pressure: 21.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.2±3.0 kJ/mol
    Flash Point: 26.5±11.2 °C
    Index of Refraction: 1.530
    Molar Refractivity: 29.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.31
    ACD/KOC (pH 5.5): 130.11
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.31
    ACD/KOC (pH 7.4): 130.11
    Polar Surface Area: 17 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 96.0±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5350
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9588
   Biowin6 (MITI Non-Linear Model):   0.9725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1848
 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):  1.48E+003 Pa (11.1 mm Hg)
  Log Koa (Koawin est  ): 4.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  2.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-008 
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  1.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1950 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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 = 0.513 (BCF = 3.256)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.255  hours
    Half-Life from Model Lake :      162.2  hours   (6.759 days)

 Removal In Wastewater Treatment:
    Total removal:               6.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                4.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            10.6         1000       
   Water     38.4            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0955          3.24e+003    0          
     Persistence Time: 287 hr

    Click to predict properties on the Chemicalize site


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