ChemSpider 2D Image | 6-Methoxy-N,N,2-trimethyl-6,6-diphenyl-4-hexyn-3-amine | C22H27NO

6-Methoxy-N,N,2-trimethyl-6,6-diphenyl-4-hexyn-3-amine

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID2398296

More details:

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

(1-Isopropyl-4-methoxy-4,4-diphenyl-but-2-ynyl)-dimethyl-amine
4-Hexyn-3-amine, 6-methoxy-N,N,2-trimethyl-6,6-diphenyl- [ACD/Index Name]
6-Methoxy-N,N,2-trimethyl-6,6-diphenyl-4-hexin-3-amin [German] [ACD/IUPAC Name]
6-Methoxy-N,N,2-trimethyl-6,6-diphenyl-4-hexyn-3-amine [ACD/IUPAC Name]
6-Méthoxy-N,N,2-triméthyl-6,6-diphényl-4-hexyn-3-amine [French] [ACD/IUPAC Name]
6-methoxy-N,N,2-trimethyl-6,6-diphenylhex-4-yn-3-amine
(3R)-6-methoxy-N,N,2-trimethyl-6,6-diphenylhex-4-yn-3-amine
(3S)-6-methoxy-N,N,2-trimethyl-6,6-diphenylhex-4-yn-3-amine
304870-53-9 [RN]
AC1MJZN0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-212/13751034 [DBID]
BAS 03200190 [DBID]
EU-0002720 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 437.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 128.0±31.0 °C
    Index of Refraction: 1.547
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 177.69
    ACD/KOC (pH 5.5): 474.87
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5219.81
    ACD/KOC (pH 7.4): 13949.89
    Polar Surface Area: 12 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 315.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  9.765
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -7.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1141
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   2.9425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2771
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0777
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 12.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.8631 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+005
      Log Koc:  5.106 

 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 = 2.890 (BCF = 775.5)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+006  hours   (4.594E+004 days)
    Half-Life from Model Lake : 1.203E+007  hours   (5.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00402         1.98         1000       
   Water     7.6             1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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