ChemSpider 2D Image | (3R)-N,N-Diethyl-1-(4-methylphenyl)-5-hexen-1-yn-3-amine | C17H23N

(3R)-N,N-Diethyl-1-(4-methylphenyl)-5-hexen-1-yn-3-amine

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID1469592

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-N,N-Diethyl-1-(4-methylphenyl)-5-hexen-1-in-3-amin [German] [ACD/IUPAC Name]
(3R)-N,N-Diethyl-1-(4-methylphenyl)-5-hexen-1-yn-3-amine [ACD/IUPAC Name]
(3R)-N,N-Diéthyl-1-(4-méthylphényl)-5-hexén-1-yn-3-amine [French] [ACD/IUPAC Name]
5-Hexen-1-yn-3-amine, N,N-diethyl-1-(4-methylphenyl)-, (3R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 329.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 139.1±24.8 °C
Index of Refraction: 1.532
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 8.24
ACD/KOC (pH 5.5): 31.07
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 417.36
ACD/KOC (pH 7.4): 1574.20
Polar Surface Area: 3 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 255.8±5.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000521 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):  21.14
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4820
   Biowin2 (Non-Linear Model)     :   0.1126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4599
 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):  0.0695 Pa (0.000521 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-005 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.1462 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.588E+004
      Log Koc:  4.880 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      685.5  hours   (28.56 days)
    Half-Life from Model Lake :       7609  hours   (317 days)

 Removal In Wastewater Treatment:
    Total removal:              70.79  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0533          1.47         1000       
   Water     13.2            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  20              8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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