ChemSpider 2D Image | 3-Chloro-5-ethoxy-4-propoxybenzaldehyde | C12H15ClO3

3-Chloro-5-ethoxy-4-propoxybenzaldehyde

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID1616633

More details:

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

3-Chlor-5-ethoxy-4-propoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-ethoxy-4-propoxybenzaldehyde [ACD/IUPAC Name]
3-Chloro-5-éthoxy-4-propoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-5-ethoxy-4-propoxy- [ACD/Index Name]
3-Chloro-5-ethoxy-4-propoxy-benzaldehyde
743456-82-8 [RN]
MFCD02256411 [MDL number]

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

ZINC02725738 [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: 344.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 137.6±25.5 °C
Index of Refraction: 1.531
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.97
ACD/KOC (pH 5.5): 1674.46
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.97
ACD/KOC (pH 7.4): 1674.46
Polar Surface Area: 36 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 210.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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):  28.07
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-008  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -5.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9980
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9636
   Biowin6 (MITI Non-Linear Model):   0.9052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6404
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 8.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  0.000217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1326 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.3
      Log Koc:  2.244 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.06  hours   (1.002 days)
    Half-Life from Model Lake :      393.1  hours   (16.38 days)

 Removal In Wastewater Treatment:
    Total removal:              14.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.06  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.331           6.4          1000       
   Water     15.9            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  1.07            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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