ChemSpider 2D Image | 3',5'-Dichloro-3-biphenylcarbaldehyde | C13H8Cl2O

3',5'-Dichloro-3-biphenylcarbaldehyde

  • Molecular FormulaC13H8Cl2O
  • Average mass251.108 Da
  • Monoisotopic mass249.995224 Da
  • ChemSpider ID2038911

More details:

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

[1,1'-Biphenyl]-3-carboxaldehyde, 3',5'-dichloro- [ACD/Index Name]
3',5'-Dichlor-3-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
3',5'-Dichloro-3-biphenylcarbaldehyde [ACD/IUPAC Name]
3',5'-Dichloro-3-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
3',5'-Dichlorobiphenyl-3-carbaldehyde
[1,1'-BIPHENYL]-3-CARBOXALDEHYDE,3',5'-DICHLORO-
3-(3,5-DICHLOROPHENYL)BENZALDEHYDE
3',5'-DICHLORO BIPHENYL-3-CARBALDEHYDE
3',5'-Dichloro-[1,1'-biphenyl]-3-carbaldehyde
3',5'-Dichloro-biphenyl-3-carbaldehyde
More...

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

CCRIS 4693 [DBID]
ZINC04204235 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 165.4±25.7 °C
Index of Refraction: 1.626
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2447.35
ACD/KOC (pH 5.5): 9273.09
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2447.35
ACD/KOC (pH 7.4): 9273.09
Polar Surface Area: 17 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 190.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-006  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  1.995
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-007  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.9304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.1712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5139
 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):  0.00856 Pa (6.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.000611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.0466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4558 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3237
      Log Koc:  3.510 

 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 = 2.968 (BCF = 928.2)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      574.3  hours   (23.93 days)
    Half-Life from Model Lake :       6398  hours   (266.6 days)

 Removal In Wastewater Treatment:
    Total removal:              68.68  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.04  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.396           13.2         1000       
   Water     13.4            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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