ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-diethoxybenzamide | C19H22ClNO5

N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-diethoxybenzamide

  • Molecular FormulaC19H22ClNO5
  • Average mass379.835 Da
  • Monoisotopic mass379.118652 Da
  • ChemSpider ID3397889

More details:

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

Benzamide, N-(4-chloro-2,5-dimethoxyphenyl)-3,4-diethoxy- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-3,4-diethoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-diethoxybenzamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3,4-diéthoxybenzamide [French] [ACD/IUPAC Name]
349395-61-5 [RN]
MFCD01195814
N-(4-Chloro-2,5-dimethoxy-phenyl)-3,4-diethoxy-benzamide

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

ZINC02746066 [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: 457.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±28.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1242.21
    ACD/KOC (pH 5.5): 5707.21
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1242.04
    ACD/KOC (pH 7.4): 5706.43
    Polar Surface Area: 66 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 309.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  3.644
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1221
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8665  (months      )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6374
   Biowin6 (MITI Non-Linear Model):   0.2799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1655
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  1.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5470 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.852E+010  hours   (2.438E+009 days)
    Half-Life from Model Lake : 6.384E+011  hours   (2.66E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.06e-005       3.92         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement