ChemSpider 2D Image | (3R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridine | C16H23NO

(3R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID8395999
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
(3R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
(3R)-4-(3-Isopropoxyphényl)-1,3-diméthyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-1,3-dimethyl-4-[3-(1-methylethoxy)phenyl]-, (3R)- [ACD/Index Name]
(3R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine
(3R)-1,3-dimethyl-4-[3-(propan-2-yloxy)phenyl]-1,2,3,6-tetrahydropyridine
(R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridine
(R)-4-(3-Isopropoxy-phenyl)-1,3-dimethyl-1,2,3,6-tetrahydro-pyridine
(R)-4-(3-ISOPROPOXYPHENYL)-1,3-DIMETHYL-1,2,3,6-TETRAHYDRO-PYRIDINE
143919-32-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 349.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 103.2±30.2 °C
Index of Refraction: 1.519
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.84
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 13.78
ACD/KOC (pH 7.4): 95.87
Polar Surface Area: 12 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 250.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  48.73
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -5.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.3893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2007
 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):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 9.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  0.000671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4742 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.44E+004
      Log Koc:  4.158 

 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 = 2.654 (BCF = 450.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4475  hours   (186.5 days)
    Half-Life from Model Lake : 4.895E+004  hours   (2040 days)

 Removal In Wastewater Treatment:
    Total removal:              48.52  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0103          0.248        1000       
   Water     15.9            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  8.67            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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