ChemSpider 2D Image | 3-Chloro-4,5-diethoxybenzaldehyde | C11H13ClO3

3-Chloro-4,5-diethoxybenzaldehyde

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID3953433

More details:

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

110732-06-4 [RN]
3-Chlor-4,5-diethoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-4,5-diethoxybenzaldehyde [ACD/IUPAC Name]
3-Chloro-4,5-diéthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-4,5-diethoxy- [ACD/Index Name]
MFCD01169250 [MDL number]

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

ZINC02738406 [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: 330.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 135.5±25.5 °C
Index of Refraction: 1.536
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.56
ACD/KOC (pH 5.5): 910.08
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.56
ACD/KOC (pH 7.4): 910.08
Polar Surface Area: 36 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 194.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.000925 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):  87.88
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-008  atm-m3/mole
   Group Method:   2.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0047
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9559
   Biowin6 (MITI Non-Linear Model):   0.9031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6144
 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):  0.123 Pa (0.000925 mm Hg)
  Log Koa (Koawin est  ): 8.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  9.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000878 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.00741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8619 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.04
      Log Koc:  1.978 

 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 = 1.596 (BCF = 39.45)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.39  hours   (1.35 days)
    Half-Life from Model Lake :      480.2  hours   (20.01 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.35  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.38            7.16         1000       
   Water     18.1            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 962 hr

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