ChemSpider 2D Image | 4-[4-Chlorophenyl]benzaldehyde | C13H9ClO

4-[4-Chlorophenyl]benzaldehyde

  • Molecular FormulaC13H9ClO
  • Average mass216.663 Da
  • Monoisotopic mass216.034195 Da
  • ChemSpider ID515127

More details:

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

[1,1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- [ACD/Index Name]
4-[4-Chlorophenyl]benzaldehyde
4'-Chlor-4-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
4'-chloro-[1,1'-biphenyl]-4-carbaldehyde
4'-Chloro[1,1'-biphenyl]-4-carbaldehyde
4'-Chloro-4-biphenylcarbaldehyde [ACD/IUPAC Name]
4'-Chloro-4-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
4'-Chlorobiphenyl-4-carbaldehyde
4'-CHLORO-BIPHENYL-4-CARBALDEHYDE
80565-30-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC01259829 [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: 354.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 183.9±14.3 °C
Index of Refraction: 1.618
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 747.36
ACD/KOC (pH 5.5): 3967.09
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 747.36
ACD/KOC (pH 7.4): 3967.09
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 178.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  10.89
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-007  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -4.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5509
   Biowin6 (MITI Non-Linear Model):   0.4394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2071
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 8.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.00821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6889 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1999
      Log Koc:  3.301 

 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 = 2.471 (BCF = 296.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      455.1  hours   (18.96 days)
    Half-Life from Model Lake :       5088  hours   (212 days)

 Removal In Wastewater Treatment:
    Total removal:              35.88  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.45  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.478           13.7         1000       
   Water     16.5            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  5.14            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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