ChemSpider 2D Image | N-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine | C20H35NOS

N-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine

  • Molecular FormulaC20H35NOS
  • Average mass337.563 Da
  • Monoisotopic mass337.243927 Da
  • ChemSpider ID2746042

More details:

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

2H-Pyran-4-ethanamine, tetrahydro-2,2-dimethyl-4-(3-methylbutyl)-N-[1-(2-thienyl)ethyl]- [ACD/Index Name]
N-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamin [German] [ACD/IUPAC Name]
N-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine [ACD/IUPAC Name]
N-{2-[2,2-Diméthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}-1-(2-thiényl)éthanamine [French] [ACD/IUPAC Name]
849002-23-9 [RN]
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 413.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.8±21.8 °C
    Index of Refraction: 1.492
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 22.59
    ACD/KOC (pH 5.5): 46.57
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 485.88
    ACD/KOC (pH 7.4): 1001.66
    Polar Surface Area: 50 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 352.1±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  0.2139
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0254
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0447  (months      )
   Biowin4 (Primary Survey Model) :   3.0874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1010
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9853
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4644 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.307E+004
      Log Koc:  4.864 

 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 = 4.299 (BCF = 1.992e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.692E+004  hours   (2372 days)
    Half-Life from Model Lake : 6.211E+005  hours   (2.588E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.014           1.87         1000       
   Water     1.86            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

    Click to predict properties on the Chemicalize site


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