ChemSpider 2D Image | 1,3,5-Cycloheptatriene-1-carbaldehyde | C8H8O


  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID9226793

More details:

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

1,3,5-Cycloheptatrien-1-carbaldehyd [German] [ACD/IUPAC Name]
1,3,5-Cycloheptatriene-1-carbaldehyde [ACD/IUPAC Name]
1,3,5-Cycloheptatriène-1-carbaldéhyde [French] [ACD/IUPAC Name]
1,3,5-Cycloheptatriene-1-carboxaldehyde [ACD/Index Name]
65810-18-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 225.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±3.0 kJ/mol
    Flash Point: 88.3±16.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.67
    ACD/KOC (pH 5.5): 135.40
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.67
    ACD/KOC (pH 7.4): 135.40
    Polar Surface Area: 17 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 108.6±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) =  2.08
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  199.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -12.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.376  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1679
           log Kow used: 2.08 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8256.4 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.65E-005  atm-m3/mole
       Group Method:   2.68E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.540E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.08  (KowWin est)
      Log Kaw used:  -2.721  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.801
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9750
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8710  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8168
       Biowin6 (MITI Non-Linear Model):   0.8984
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4710
     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):  45.9 Pa (0.344 mm Hg)
      Log Koa (Koawin est  ): 4.801
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.54E-008 
           Octanol/air (Koa) model:  1.55E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.36E-006 
           Mackay model           :  5.23E-006 
           Octanol/air (Koa) model:  1.24E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 163.6261 E-12 cm3/molecule-sec
          Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.784 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.447000 E-17 cm3/molecule-sec
          Half-Life =     0.210 Days (at 7E11 mol/cm3)
          Half-Life =      5.049 Hrs
       Fraction sorbed to airborne particulates (phi): 3.8E-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 = 0.901 (BCF = 7.966)
           log Kow used: 2.08 (estimated)
     Volatilization from Water:
        Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      240.6  hours   (10.02 days)
        Half-Life from Model Lake :       2716  hours   (113.2 days)
     Removal In Wastewater Treatment:
        Total removal:               2.47  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.23  percent
        Total to Air:                0.15  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.142           1.2          1000       
       Water     31.1            360          1000       
       Soil      68.6            720          1000       
       Sediment  0.12            3.24e+003    0          
         Persistence Time: 415 hr

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