ChemSpider 2D Image | UR2450200 | C17H10O

UR2450200

  • Molecular FormulaC17H10O
  • Average mass230.261 Da
  • Monoisotopic mass230.073166 Da
  • ChemSpider ID202982

More details:



Featured data source



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

1-Pyrencarbaldehyd [German] [ACD/IUPAC Name]
1-Pyrenecarbaldehyde [ACD/IUPAC Name]
1-Pyrènecarbaldéhyde [French] [ACD/IUPAC Name]
1-Pyrenecarboxaldehyde [ACD/Index Name]
1-Pyrene-carboxaldehyde
221-196-6 [EINECS]
3029-19-4 [RN]
3-Pyrenylaldehyde
Pyrene-1-carbaldehyde
pyrene-1-carboxaldehyde
More...

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

MFCD00004139 [DBID]
144037_ALDRICH [DBID]
82654_FLUKA [DBID]
NSC30811 [DBID]
ZINC01661349 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light brown powder Chemodex P0093
      Light brown powder. Chemodex P0093
      Solid. Chemodex P0093
    • Safety:

      26-37 Alfa Aesar L10835
      36/37/38 Alfa Aesar L10835
      H315-H319-H335 Alfa Aesar L10835
      IRRITANT Alfa Aesar L10835
      IRRITANT Matrix Scientific 099661
      Mutagenic/Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-X2, 60057
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L10835
      Warning Alfa Aesar L10835
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L10835
  • Gas Chromatography
    • Retention Index (Kovats):

      2285 (estimated with error: 174) NIST Spectra mainlib_118665, replib_80599, replib_155472
    • Retention Index (Lee):

      406.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: XX C ^ X C/min -> 170 C ^ 40 C/min -> 300 C (5 min); Check the values XX and X (bad xerox copy); CAS no: 3029194; Active phase: BP-5; Data type: Lee RI; Authors: Kelly, G.W.; Bartle, K.D.; Clifford, A.A.; Robinson, R.E., Application of coupled LC-GC to the analysis of the polar fraction of diesel particulate matter, J. Hi. Res. Chromatogr., 15, 1992, 526-530.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2432 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 3029194; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 294.6±6.3 °C
Index of Refraction: 1.875
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1351.30
ACD/KOC (pH 5.5): 6061.65
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1351.30
ACD/KOC (pH 7.4): 6061.65
Polar Surface Area: 17 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 173.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-006 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):  0.2515
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2653
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9133  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5124
   Biowin6 (MITI Non-Linear Model):   0.4263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2392 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.399E+004
      Log Koc:  4.146 

 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 = 2.881 (BCF = 759.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.769E+004  hours   (2404 days)
    Half-Life from Model Lake : 6.295E+005  hours   (2.623E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0498          6.08         1000       
   Water     8.66            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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