ChemSpider 2D Image | N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(4-methylphenyl)ethanediamide | C22H26N2O4

N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(4-methylphenyl)ethanediamide

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID1485087

More details:






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

Ethanediamide, N1-(4-methylphenyl)-N2-[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]- [ACD/Index Name]
N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(4-methylphenyl)ethandiamid [German] [ACD/IUPAC Name]
N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(4-methylphenyl)ethanediamide [ACD/IUPAC Name]
N-{[4-(4-Méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}-N'-(4-méthylphényl)éthanediamide [French] [ACD/IUPAC Name]
577980-64-4 [RN]
AC1LZ07V
AGN-PC-0KAGPJ
C22H26N2O4
CHEMBL1335909
MLS000661937
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3416/0144913 [DBID]
ZINC02323140 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.30
ACD/KOC (pH 5.5): 1073.16
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.28
ACD/KOC (pH 7.4): 1073.00
Polar Surface Area: 77 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 321.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.47E-011 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):  3.367
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6411
   Biowin2 (Non-Linear Model)     :   0.6532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8918  (months      )
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3820
 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):  7.29E-009 Pa (5.47E-011 mm Hg)
  Log Koa (Koawin est  ): 17.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  411 
       Octanol/air (Koa) model:  1.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3233 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.8
      Log Koc:  2.604 

 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 = 2.065 (BCF = 116.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.585E+012  hours   (2.327E+011 days)
    Half-Life from Model Lake : 6.093E+013  hours   (2.539E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       2.86e-005       2.31         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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