ChemSpider 2D Image | 1,2-Dihydro-5-acenaphthylenecarbaldehyde | C13H10O

1,2-Dihydro-5-acenaphthylenecarbaldehyde

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID191133

More details:

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

1,2-Dihydro-5-acenaphthylencarbaldehyd [German] [ACD/IUPAC Name]
1,2-Dihydro-5-acenaphthylenecarbaldehyde [ACD/IUPAC Name]
1,2-Dihydro-5-acenaphthylenecarboxaldehyde
1,2-Dihydro-5-acénaphtylènecarbaldéhyde [French] [ACD/IUPAC Name]
1,2-Dihydroacenaphthylene-5-carbaldehyde
1,2-Dihydroacenaphthylene-5-carboxaldehyde
5345-46-0 [RN]
5-Acenaphthenecarbaldehyde
5-Acenaphthenecarboxaldehyde
5-Acenaphthylenecarboxaldehyde, 1,2-dihydro- [ACD/Index Name]
More...

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

MFCD00805838 [DBID]
526657_ALDRICH [DBID]
AE-907/30535012 [DBID]
NSC3048 [DBID]
NSC403208 [DBID]
ZINC00967400 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 243.6±8.3 °C
Index of Refraction: 1.729
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.84
ACD/KOC (pH 5.5): 2218.64
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.84
ACD/KOC (pH 7.4): 2218.64
Polar Surface Area: 17 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 146.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000576  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  64.37
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9454
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6518
   Biowin6 (MITI Non-Linear Model):   0.6512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4541 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.282400 E-17 cm3/molecule-sec
      Half-Life =     0.182 Days (at 7E11 mol/cm3)
      Half-Life =      4.378 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  748.7
      Log Koc:  2.874 

 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 = 1.934 (BCF = 85.9)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.37  hours   (1.391 days)
    Half-Life from Model Lake :      477.3  hours   (19.89 days)

 Removal In Wastewater Treatment:
    Total removal:              12.47  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.09  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           0.888        1000       
   Water     23.6            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.889           3.24e+003    0          
     Persistence Time: 452 hr

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