ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)tetrahydro-2H-pyran-4-carboxamide | C22H27NO4

4-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID1060566

More details:






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

2H-Pyran-4-carboxamide, 4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)tetrahydro- [ACD/Index Name]
4-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-N-(3,4-diméthylphényl)tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
[4-(3,4-dimethoxyphenyl)(2H-3,4,5,6-tetrahydropyran-4-yl)]-N-(3,4-dimethylphenyl)carboxamide
4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)oxane-4-carboxamide
4-(3,4-Dimethoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid (3,4-dimethyl-phenyl)-amide
681839-48-5 [RN]
AC1LOGMR
AGN-PC-0K2RXM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3104/0131433 [DBID]
ZINC01075202 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 554.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.9±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.85
ACD/KOC (pH 5.5): 2318.26
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.86
ACD/KOC (pH 7.4): 2318.35
Polar Surface Area: 57 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 319.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-011  (Modified Grain method)
    Subcooled liquid VP: 8.14E-009 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):  1.702
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.7215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8418  (months      )
   Biowin4 (Primary Survey Model) :   3.3741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4111
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9226
 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):  1.09E-006 Pa (8.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  1.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1614 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2484
      Log Koc:  3.395 

 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 = 2.404 (BCF = 253.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.484E+011  hours   (1.452E+010 days)
    Half-Life from Model Lake : 3.801E+012  hours   (1.584E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       2.41e-006       2.1          1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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