ChemSpider 2D Image | (1R)-1-(4-Chlorophenyl)-N-{2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}ethanamine | C22H36ClNO

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

  • Molecular FormulaC22H36ClNO
  • Average mass365.980 Da
  • Monoisotopic mass365.248535 Da
  • ChemSpider ID1543540

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R)-1-(4-Chlorophenyl)-N-{2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}ethanamine [ACD/IUPAC Name]
(1R)-1-(4-Chlorophényl)-N-{2-[(4R)-2,2-diméthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}éthanamine [French] [ACD/IUPAC Name]
(1R)-1-(4-Chlorphenyl)-N-{2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}ethanamin [German] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, N-[(1R)-1-(4-chlorophenyl)ethyl]tetrahydro-2,2-dimethyl-4-(3-methylbutyl)-, (4R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±21.8 °C
Index of Refraction: 1.492
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 81.16
ACD/KOC (pH 5.5): 111.73
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 1061.80
ACD/KOC (pH 7.4): 1461.77
Polar Surface Area: 21 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 374.6±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  0.02847
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -5.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1705
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7753  (months      )
   Biowin4 (Primary Survey Model) :   2.8810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0308
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4830
 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):  0.000945 Pa (7.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  4.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5053 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.183E+005
      Log Koc:  5.339 

 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 = 4.376 (BCF = 2.376e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+004  hours   (1816 days)
    Half-Life from Model Lake : 4.756E+005  hours   (1.982E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0162          2.2          1000       
   Water     1.41            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.95e+003 hr

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