ChemSpider 2D Image | Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde | C9H8O

Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID10004130

More details:






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

112892-88-3 [RN]
Bicyclo[4.2.0]octa-1,3,5-trien-3-carbaldehyd [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triène-3-carbaldéhyde [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene-3-carboxaldehyde [ACD/Index Name]
4-carbaldehydebenzocyclobutene
4-carboxaldehydebenzocyclobutene
BICYCLO[4.2.0]OCTA-1(6),2,4-TRIENE-3-CARBALDEHYDE
bicyclo[4.2.0]octa-1(6),2,4-triene-4-carbaldehyde
DS-9796
More...

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

CCRIS 4693 [DBID]
TA-1801 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07714]
    • Safety:

      20/21/22 Novochemy [NC-07714]
      20/21/36/37/39 Novochemy [NC-07714]
      GHS07; GHS09 Novochemy [NC-07714]
      H332; H403 Novochemy [NC-07714]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-07714]
      Warning Novochemy [NC-07714]
      Xn Novochemy [NC-07714]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 250.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 140.4±10.5 °C
Index of Refraction: 1.641
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.72
ACD/KOC (pH 5.5): 345.74
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.72
ACD/KOC (pH 7.4): 345.74
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 112.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Modified Grain method)
    Subcooled liquid VP: 0.118 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):  2208
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4239.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -2.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7884
   Biowin6 (MITI Non-Linear Model):   0.8821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4981
 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):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 4.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  1.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6698 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.523350 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.656 Hrs
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.7
      Log Koc:  1.811 

 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 = 0.753 (BCF = 5.656)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.96  hours
    Half-Life from Model Lake :      346.8  hours   (14.45 days)

 Removal In Wastewater Treatment:
    Total removal:               3.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           1.2          1000       
   Water     33.2            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 368 hr




                    

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