ChemSpider 2D Image | Benzaldehyde, dichloro- | C7H4Cl2O

Benzaldehyde, dichloro-

  • Molecular FormulaC7H4Cl2O
  • Average mass175.012 Da
  • Monoisotopic mass173.963913 Da
  • ChemSpider ID32881

More details:

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

2,3-Dichlorbenzaldehyd [German] [ACD/IUPAC Name]
2,3-Dichlorobenzaldehyde [ACD/IUPAC Name]
2,3-Dichlorobenzaldéhyde [French] [ACD/IUPAC Name]
250-492-8 [EINECS]
6334-18-5 [RN]
Benzaldehyde, 2,3-dichloro- [ACD/Index Name]
Benzaldehyde, dichloro-
"2,3-DICHLOROBENZALDEHYDE"|"2,3-DICHLOROBENZALDEHYDE"
[6334-18-5] [RN]
1071-46-1 [RN]
More...

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

MFCD00010127 [DBID]
254835_ALDRICH [DBID]
35248_FLUKA [DBID]
AK-968/41169414 [DBID]
CCRIS 4693 [DBID]
NSC 28450 [DBID]
NSC28450 [DBID]
ZINC02539302 [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: 242.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 99.2±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: 2.82
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.31
ACD/KOC (pH 5.5): 803.61
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.31
ACD/KOC (pH 7.4): 803.61
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):  0.0281  (Modified Grain method)
    Subcooled liquid VP: 0.0374 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]:  4.050E-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):  4.99 Pa (0.0374 mm Hg)
  Log Koa (Koawin est  ): 6.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  8.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  6.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0811 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.31
      Log Koc:  1.951 

 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       0.679           15           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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