ChemSpider 2D Image | 3,4-Diethoxybenzoyl chloride | C11H13ClO3

3,4-Diethoxybenzoyl chloride

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID2038993

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

3,4-Diethoxybenzoyl chloride [ACD/IUPAC Name]
3,4-Diethoxybenzoylchlorid [German] [ACD/IUPAC Name]
Benzoyl chloride, 3,4-diethoxy- [ACD/Index Name]
Chlorure de 3,4-diéthoxybenzoyle [French] [ACD/IUPAC Name]
105905-60-0 [RN]
3,4-DIETHOXY BENZOYL CHLORIDE
3,4-Diethoxy-benzoyl chloride
3,4-diethoxybenzoyl chloride|benzoyl chloride, 3,4-diethoxy-
3,4-diethoxybenzoylchloride
AC1MBXP3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03424707 [DBID]
ZINC02574142 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 327.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 133.8±21.3 °C
Index of Refraction: 1.512
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.16
ACD/KOC (pH 5.5): 1317.12
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.16
ACD/KOC (pH 7.4): 1317.12
Polar Surface Area: 36 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 196.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000451  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  534.6
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9025
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7987
 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):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 6.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  8.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  6.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3034 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.72
      Log Koc:  1.958 

 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 = 0.889 (BCF = 7.745)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1092  hours   (45.5 days)
    Half-Life from Model Lake : 1.204E+004  hours   (501.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.461           8.76         1000       
   Water     29.6            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 830 hr




                    

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