ChemSpider 2D Image | veratroyl chloride | C9H9ClO3

veratroyl chloride

  • Molecular FormulaC9H9ClO3
  • Average mass200.619 Da
  • Monoisotopic mass200.024017 Da
  • ChemSpider ID69516

More details:

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

222-568-0 [EINECS]
3,4-dimethoxybenzene-1-carbonyl chloride
3,4-Dimethoxybenzoyl chloride [ACD/IUPAC Name]
3,4-Dimethoxybenzoylchlorid [German] [ACD/IUPAC Name]
3535-37-3 [RN]
Benzoyl chloride, 3,4-dimethoxy- [ACD/Index Name]
Chlorure de 3,4-diméthoxybenzoyle [French] [ACD/IUPAC Name]
veratroyl chloride
[3535-37-3] [RN]
1-(4-Methoxyphenyl)-2-propanol [ACD/IUPAC Name]
More...

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

MFCD00000674 [DBID]
258040_ALDRICH [DBID]
38692_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02140814 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar B22911
      34 Alfa Aesar B22911
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B22911
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar B22911
  • Gas Chromatography

    • Retention Index (Kovats):

      1484 (estimated with error: 89) NIST Spectra mainlib_333906, replib_239267

    • Retention Index (Linear):

      1606.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 3535373; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 129.2±20.8 °C
Index of Refraction: 1.521
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.18
ACD/KOC (pH 5.5): 435.99
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.18
ACD/KOC (pH 7.4): 435.99
Polar Surface Area: 36 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 163.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00355  (Modified Grain method)
    Subcooled liquid VP: 0.00785 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):  5179
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2458.8 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 :   4.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -4.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.4449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  1.05 Pa (0.00785 mm Hg)
  Log Koa (Koawin est  ): 5.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  1.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6158 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.67
      Log Koc:  1.426 

 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 = 0.133 (BCF = 1.358)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1800  hours   (75.01 days)
    Half-Life from Model Lake : 1.976E+004  hours   (823.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.873           13.8         1000       
   Water     47.3            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 640 hr

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