ChemSpider 2D Image | 4-Chloro-N-methoxy-N-methylbenzamide | C9H10ClNO2

4-Chloro-N-methoxy-N-methylbenzamide

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID9450663

More details:

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

122334-37-6 [RN]
4-Chlor-N-methoxy-N-methylbenzamid [German] [ACD/IUPAC Name]
4-Chlor-N-methoxy-N-methylbenzolcarboxamid
4-Chloro-N-methoxy-N-methylbenzamide [ACD/IUPAC Name]
4-Chloro-N-méthoxy-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-methoxy-N-methyl- [ACD/Index Name]
[122334-37-6] [RN]
3-Ethynyl-1-tosylazetidin-3-ol
4-Chloro-N-methoxy-N-methylacetamide
4-chloro-N-methoxy-N-methyl-benzamide
More...

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

CCRIS 4693 [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: 334.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.9±23.2 °C
    Index of Refraction: 1.542
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.55
    ACD/KOC (pH 5.5): 302.97
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.55
    ACD/KOC (pH 7.4): 302.97
    Polar Surface Area: 30 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 163.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000458  (Modified Grain method)
    Subcooled liquid VP: 0.00166 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):  482
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1101.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.1369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1071
 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):  0.221 Pa (0.00166 mm Hg)
  Log Koa (Koawin est  ): 9.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.000507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.039 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8325 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  369.7
      Log Koc:  2.568 

 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 = 1.067 (BCF = 11.67)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.581E+005  hours   (1.492E+004 days)
    Half-Life from Model Lake : 3.907E+006  hours   (1.628E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0196          15.2         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement