ChemSpider 2D Image | 883W14Y55S | C13H10O

883W14Y55S

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID69150

More details:






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

[1,1'-Biphenyl]-4-carboxaldehyde [ACD/Index Name]
221-742-3 [EINECS]
3218-36-8 [RN]
4-Biphenylaldehyde
4-Biphenylcarbaldehyd [German] [ACD/IUPAC Name]
4-Biphenylcarbaldehyde [ACD/IUPAC Name]
4-Biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
4-Phenylbenzaldehyde
883W14Y55S
More...

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

14416_FLUKA [DBID]
AB-131/40897195 [DBID]
B34680_ALDRICH [DBID]
BRN 0606693 [DBID]
CCRIS 4693 [DBID]
MFCD00006947 [DBID] [MDL number]
NSC 46066 [DBID]
NSC46066 [DBID]
ZINC01677755 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29719]
    • Safety:

      20/21/22 Novochemy [NC-29719]
      20/21/36/37/39 Novochemy [NC-29719]
      26-37 Alfa Aesar A15839
      36/37/38 Alfa Aesar A15839
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15839
      GHS07 Biosynth W-106852
      GHS07; GHS09 Novochemy [NC-29719]
      H315; H319; H335 Biosynth W-106852
      H315-H319-H335 Alfa Aesar A15839
      H332; H403 Novochemy [NC-29719]
      Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-Y0, 61365
      P261; P305+P351+P338 Biosynth W-106852
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15839
      P301+P310; P337+P313 Novochemy [NC-29719]
      R52/53 Novochemy [NC-29719]
      Warning Alfa Aesar A15839
      Warning Biosynth W-106852
      Warning Novochemy [NC-29719]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15839
  • Gas Chromatography
    • Retention Index (Kovats):

      1669 (estimated with error: 45) NIST Spectra mainlib_234118, replib_327228, replib_7583
    • Retention Index (Normal Alkane):

      1673 (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: 3218368; 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: 1.1±0.1 g/cm3
Boiling Point: 326.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 186.1±8.3 °C
Index of Refraction: 1.609
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.61
ACD/KOC (pH 5.5): 1891.81
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.61
ACD/KOC (pH 7.4): 1891.81
Polar Surface Area: 17 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 166.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  57.95
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   2.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.654E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0735
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.7484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3180
 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):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3808 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1234
      Log Koc:  3.091 

 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 = 1.975 (BCF = 94.44)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      355.8  hours   (14.82 days)
    Half-Life from Model Lake :       3995  hours   (166.4 days)

 Removal In Wastewater Treatment:
    Total removal:              12.47  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.18  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            12           1000       
   Water     24.3            360          1000       
   Soil      73.7            720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 473 hr




                    

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