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

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-N-(1-phenylethyl)-1-butanamine

  • Molecular FormulaC25H35NO
  • Average mass365.552 Da
  • Monoisotopic mass365.271851 Da
  • ChemSpider ID2679819

More details:

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

2H-Pyran-4-propanamine, tetrahydro-2,2-dimethyl-N-(1-phenylethyl)-γ-(phenylmethyl)- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-N-(1-phenylethyl)-1-butanamin [German] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-N-(1-phenylethyl)-1-butanamine [ACD/IUPAC Name]
3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-phényl-N-(1-phényléthyl)-1-butanamine [French] [ACD/IUPAC Name]
1005055-62-8 [RN]
3-(2,2-dimethyloxan-4-yl)-4-phenyl-N-(1-phenylethyl)butan-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: 482.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 215.7±13.5 °C
Index of Refraction: 1.533
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 12.08
ACD/KOC (pH 5.5): 27.95
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 94.06
ACD/KOC (pH 7.4): 217.58
Polar Surface Area: 21 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 368.5±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  0.05957
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5069
   Biowin2 (Non-Linear Model)     :   0.1141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.1417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1353
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8579
 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):  0.000119 Pa (8.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  43.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1479 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+006
      Log Koc:  6.041 

 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 = 4.647 (BCF = 4.439e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.329E+005  hours   (3.887E+004 days)
    Half-Life from Model Lake : 1.018E+007  hours   (4.24E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00446         2.02         1000       
   Water     1.38            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

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