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Search term: MF = 'C_{16}H_{17}ClN_{2}O_{4}'
ChemSpider 2D Image | 5-Chloro-2-(3,5-dimethoxyphenoxy)-4,6-dimethylnicotinamide | C16H17ClN2O4

5-Chloro-2-(3,5-dimethoxyphenoxy)-4,6-dimethylnicotinamide

  • Molecular FormulaC16H17ClN2O4
  • Average mass336.770 Da
  • Monoisotopic mass336.087677 Da
  • ChemSpider ID581874

More details:

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

3-Pyridinecarboxamide, 5-chloro-2-(3,5-dimethoxyphenoxy)-4,6-dimethyl- [ACD/Index Name]
5-Chlor-2-(3,5-dimethoxyphenoxy)-4,6-dimethylnicotinamid [German] [ACD/IUPAC Name]
5-Chloro-2-(3,5-dimethoxyphenoxy)-4,6-dimethylnicotinamide [ACD/IUPAC Name]
5-Chloro-2-(3,5-diméthoxyphénoxy)-4,6-diméthylnicotinamide [French] [ACD/IUPAC Name]
2-(3,5-dimethoxyphenoxy)-5-chloro-4,6-dimethylpyridine-3-carboxamide
5-Chloro-2-(3,5-dimethoxy-phenoxy)-4,6-dimethyl-nicotinamide
5-chloro-2-(3,5-dimethoxyphenoxy)-4,6-dimethylpyridine-3-carboxamide

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

A2875/0121158 [DBID]
EU-0086719 [DBID]
ZINC00029011 [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: 412.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.4±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.01
ACD/KOC (pH 5.5): 461.50
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.01
ACD/KOC (pH 7.4): 461.51
Polar Surface Area: 84 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 264.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  361
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.549E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1479
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9312 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8226
      Log Koc:  3.915 

 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 = 0.485 (BCF = 3.054)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.871E+011  hours   (2.446E+010 days)
    Half-Life from Model Lake : 6.405E+012  hours   (2.669E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.83e-007       1.26         1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.12e+003 hr

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