ChemSpider 2D Image | 3-{[(3S)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-(4-methylphenyl)propanoyl]amino}-N,N-dimethyl-1-propanaminium | C22H37N2O2

3-{[(3S)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-(4-methylphenyl)propanoyl]amino}-N,N-dimethyl-1-propanaminium

  • Molecular FormulaC22H37N2O2
  • Average mass361.541 Da
  • Monoisotopic mass361.284943 Da
  • ChemSpider ID5958754

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Propanaminium, N,N-dimethyl-3-[[(3S)-3-(4-methylphenyl)-1-oxo-3-[(4R)-tetrahydro-2,2-dimethyl-2H-pyran-4-yl]propyl]amino]- [ACD/Index Name]
3-{[(3S)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-(4-methylphenyl)propanoyl]amino}-N,N-dimethyl-1-propanaminium [ACD/IUPAC Name]
3-{[(3S)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-(4-methylphenyl)propanoyl]amino}-N,N-dimethyl-1-propanaminium [German] [ACD/IUPAC Name]
3-{[(3S)-3-[(4R)-2,2-Diméthyltétrahydro-2H-pyran-4-yl]-3-(4-méthylphényl)propanoyl]amino}-N,N-diméthyl-1-propanaminium [French] [ACD/IUPAC Name]

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

ZINC05348409 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 517.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.6±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 24.14
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  1.864
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -12.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1588
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7229  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7679
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  7.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8777 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.741E+004
      Log Koc:  4.573 

 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 = 2.418 (BCF = 261.6)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+011  hours   (5.13E+009 days)
    Half-Life from Model Lake : 1.343E+012  hours   (5.596E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.62e-007       2.02         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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