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Search term: MF = 'C_{25}H_{35}NO'
ChemSpider 2D Image | N-Benzyl-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-phenyl-1-propanamine | C25H35NO

N-Benzyl-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-phenyl-1-propanamine

  • Molecular FormulaC25H35NO
  • Average mass365.552 Da
  • Monoisotopic mass365.271851 Da
  • ChemSpider ID4375560

More details:

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

2H-Pyran-4-propanamine, N-ethyltetrahydro-2,2-dimethyl-γ-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-phenyl-1-propanamine [ACD/IUPAC Name]
N-Benzyl-3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-N-éthyl-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
N-Benzyl-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-phenylpropan-1-amine
371933-26-5 [RN]
N-benzyl-3-(2,2-dimethyloxan-4-yl)-N-ethyl-3-phenylpropan-1-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 461.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 134.4±26.3 °C
    Index of Refraction: 1.539
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 24.99
    ACD/KOC (pH 5.5): 54.61
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 881.17
    ACD/KOC (pH 7.4): 1925.28
    Polar Surface Area: 12 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 365.5±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  0.0894
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.314E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1478
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   2.8104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1533
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9182
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6544 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.647E+005
      Log Koc:  5.937 

 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 = 4.488 (BCF = 3.078e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.654E+005  hours   (2.356E+004 days)
    Half-Life from Model Lake : 6.168E+006  hours   (2.57E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00606         2.01         1000       
   Water     1.5             1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.46e+003 hr

    Click to predict properties on the Chemicalize site


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