ChemSpider 2D Image | 3,5-Dichlorobenzaldehyde | C7H4Cl2O

3,5-Dichlorobenzaldehyde

  • Molecular FormulaC7H4Cl2O
  • Average mass175.012 Da
  • Monoisotopic mass173.963913 Da
  • ChemSpider ID32882

More details:

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

10203-08-4 [RN]
2040553 [Beilstein]
233-499-0 [EINECS]
3,5-Dichlorbenzaldehyd [German] [ACD/IUPAC Name]
3,5-Dichlorobenzaldehyde [ACD/IUPAC Name]
3,5-Dichlorobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dichloro- [ACD/Index Name]
VHR CG EG [WLN]
"BENZALDEHYDE, 3,5-DICHLORO-"
"BENZALDEHYDE, 3,5-DICHLORO-"|"3,5-DICHLOROBENZALDEHYDE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00003352 [DBID]
139408_ALDRICH [DBID]
CCRIS 4693 [DBID]
M74YU7SE79 [DBID]
NSC 109095 [DBID]
NSC109095 [DBID]
TPC-B008 [DBID]
ZINC00165019 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 241.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 98.3±22.3 °C
Index of Refraction: 1.601
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.20
ACD/KOC (pH 5.5): 852.37
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.20
ACD/KOC (pH 7.4): 852.37
Polar Surface Area: 17 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 125.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Modified Grain method)
    MP  (exp database):  65 deg C
    BP  (exp database):  240 deg C
    Subcooled liquid VP: 0.0444 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):  159.8
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-006  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5840
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6399
   Biowin6 (MITI Non-Linear Model):   0.5347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1322
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 6.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  8.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  6.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3674 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.7
      Log Koc:  1.933 

 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 = 1.609 (BCF = 40.68)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.51  hours   (1.646 days)
    Half-Life from Model Lake :      541.9  hours   (22.58 days)

 Removal In Wastewater Treatment:
    Total removal:               6.72  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.53  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.67            14.8         1000       
   Water     18.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 983 hr

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