ChemSpider 2D Image | 4-Phenanthrenecarbaldehyde | C15H10O

4-Phenanthrenecarbaldehyde

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID264537

More details:

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

4-Phenanthrencarbaldehyd [German] [ACD/IUPAC Name]
4-Phenanthrenecarbaldehyde [ACD/IUPAC Name]
4-Phénanthrènecarbaldéhyde [French] [ACD/IUPAC Name]
4-Phenanthrenecarboxaldehyde [ACD/Index Name]
MFCD12197690 [MDL number]
phenanthrene-4-carbaldehyde
[41498-43-5] [RN]
41498-43-5 [RN]
4-phenanthroyl
4-phenanthrylcarbonyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001393 [DBID]
NSC172517 [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: 405.7±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 269.2±6.3 °C
    Index of Refraction: 1.746
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1149.36
    ACD/KOC (pH 5.5): 5398.52
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1149.36
    ACD/KOC (pH 7.4): 5398.52
    Polar Surface Area: 17 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 169.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 4.57E-005 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):  1.071
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9340
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5839
   Biowin6 (MITI Non-Linear Model):   0.5978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  0.00609 Pa (4.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000492 
       Octanol/air (Koa) model:  0.000538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.0413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4719 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4198
      Log Koc:  3.623 

 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 = 2.428 (BCF = 267.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6276  hours   (261.5 days)
    Half-Life from Model Lake : 6.859E+004  hours   (2858 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.652           10.9         1000       
   Water     21.1            360          1000       
   Soil      75.1            720          1000       
   Sediment  3.07            3.24e+003    0          
     Persistence Time: 547 hr

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