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ChemSpider 2D Image | Cycloheptanecarbaldehyde | C8H14O

Cycloheptanecarbaldehyde

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID70351

More details:

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

224-279-5 [EINECS]
4277-29-6 [RN]
Cycloheptancarbaldehyd [German] [ACD/IUPAC Name]
Cycloheptanecarbaldehyde [ACD/IUPAC Name]
Cycloheptanecarbaldéhyde [French] [ACD/IUPAC Name]
Cycloheptanecarboxaldehyde [ACD/Index Name]
MFCD03412495 [MDL number]
[4277-29-6] [RN]
Cycloheptanecarboxal?dehyde
formylcycloheptane
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 184.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 58.7±11.2 °C
    Index of Refraction: 1.507
    Molar Refractivity: 38.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.83
    ACD/KOC (pH 5.5): 503.86
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.83
    ACD/KOC (pH 7.4): 503.86
    Polar Surface Area: 17 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 130.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.684  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  578.6
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8770.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9721
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8789
   Biowin6 (MITI Non-Linear Model):   0.9486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  82.9 Pa (0.622 mm Hg)
  Log Koa (Koawin est  ): 4.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-008 
       Octanol/air (Koa) model:  1.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-006 
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5742 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.26
      Log Koc:  1.780 

 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 = 1.298 (BCF = 19.86)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.903  hours
    Half-Life from Model Lake :      191.3  hours   (7.971 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:                4.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.948           6.83         1000       
   Water     24.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 401 hr

    Click to predict properties on the Chemicalize site


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