ChemSpider 2D Image | 2-CHLORO-3,4-DIMETHOXYBENZAMIDE | C9H10ClNO3

2-CHLORO-3,4-DIMETHOXYBENZAMIDE

  • Molecular FormulaC9H10ClNO3
  • Average mass215.634 Da
  • Monoisotopic mass215.034927 Da
  • ChemSpider ID2055356

More details:

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

175136-02-4 [RN]
2-Chlor-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
2-CHLORO-3,4-DIMETHOXYBENZAMIDE [ACD/IUPAC Name]
2-Chloro-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-3,4-dimethoxy- [ACD/Index Name]
[175136-02-4] [RN]
5-Methylpyrazine-2-carbonitrile
Benzamide,2-chloro-3,4-dimethoxy-
MFCD00084943 [MDL number]
TS-03079

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

CCRIS 4693 [DBID]
Maybridge1_002025 [DBID]
ZINC00132435 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 275.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.2±27.3 °C
    Index of Refraction: 1.549
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.87
    ACD/KOC (pH 5.5): 123.48
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.87
    ACD/KOC (pH 7.4): 123.48
    Polar Surface Area: 62 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 168.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-006  (Modified Grain method)
    Subcooled liquid VP: 6.14E-005 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):  2.043e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1541.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6111
   Biowin6 (MITI Non-Linear Model):   0.4729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1280
 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):  0.00819 Pa (6.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.00204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5875 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.01
      Log Koc:  1.653 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+008  hours   (6.241E+006 days)
    Half-Life from Model Lake : 1.634E+009  hours   (6.808E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.03e-005       16.5         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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