ChemSpider 2D Image | (2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethyl-1-pentanamine | C15H25NO

(2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethyl-1-pentanamine

  • Molecular FormulaC15H25NO
  • Average mass235.365 Da
  • Monoisotopic mass235.193619 Da
  • ChemSpider ID9428355

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-3(3-methoxyphenyl)-N,N,2-trimethyl pentane-1-amine
(2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethyl-1-pentanamin [German] [ACD/IUPAC Name]
(2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethyl-1-pentanamine [ACD/IUPAC Name]
(2R,3R)-3-(3-Méthoxyphényl)-N,N,2-triméthyl-1-pentanamine [French] [ACD/IUPAC Name]
175591-22-7 [RN]
Benzenepropanamine, γ-ethyl-3-methoxy-N,N,β-trimethyl-, (βR,γR)- [ACD/Index Name]
(2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amin e
(2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethyl-pentan-1-amine
(2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethylpentan-1-amine
(2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethyl-pentanamine
More...

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

8DWG2GHS0O [DBID]
CCRIS 4693 [DBID]
UNII:8DWG2GHS0O [DBID]
UNII-8DWG2GHS0O [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 308.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 91.2±28.3 °C
    Index of Refraction: 1.495
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.31
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 1.72
    ACD/KOC (pH 7.4): 13.64
    Polar Surface Area: 12 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 31.5±3.0 dyne/cm
    Molar Volume: 253.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  85.17
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-007  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.454E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6168
   Biowin2 (Non-Linear Model)     :   0.5668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1956
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0356
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 8.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4143 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8007
      Log Koc:  3.903 

 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 = 2.485 (BCF = 305.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      74.59  hours   (3.108 days)
    Half-Life from Model Lake :      942.4  hours   (39.27 days)

 Removal In Wastewater Treatment:
    Total removal:              37.17  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.38  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0844          1.85         1000       
   Water     16              900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  5.22            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement