ChemSpider 2D Image | N-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide | C18H28N2O3

N-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID1409268

More details:






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

2H-Pyran-4-carboxamide, N-[3-(dimethylamino)propyl]tetrahydro-4-(4-methoxyphenyl)- [ACD/Index Name]
N-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-[3-(Diméthylamino)propyl]-4-(4-méthoxyphényl)tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid (3-dimethylamino-propyl)-amide
N-[3-(dimethylamino)propyl][4-(4-methoxyphenyl)(2H-3,4,5,6-tetrahydropyran-4-yl)]carboxamide
N-[3-(DIMETHYLAMINO)PROPYL]-4-(4-METHOXYPHENYL)OXANE-4-CARBOXAMIDE
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)tetrahydropyran-4-carboxamide

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

A3416/0144915 [DBID]
MLS000114739 [DBID]
SMR000092071 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.41
Polar Surface Area: 51 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 297.5±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-007 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):  289.5
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15346 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.238E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2005
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.2168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2426
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9779 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1996
      Log Koc:  3.300 

 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 = 0.659 (BCF = 4.562)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.718E+012  hours   (2.799E+011 days)
    Half-Life from Model Lake : 7.329E+013  hours   (3.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       6.19e-009       1.64         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

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