ChemSpider 2D Image | CP-376395 | C21H30N2O

CP-376395

  • Molecular FormulaC21H30N2O
  • Average mass326.476 Da
  • Monoisotopic mass326.235809 Da
  • ChemSpider ID8037862

More details:

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

(3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridin-4-yl)(1-ethylpropyl)amine
175140-00-8 [RN]
2-(Mesityloxy)-3,6-dimethyl-N-(3-pentanyl)-4-pyridinamin [German] [ACD/IUPAC Name]
2-(Mesityloxy)-3,6-dimethyl-N-(3-pentanyl)-4-pyridinamine [ACD/IUPAC Name]
2-(Mésityloxy)-3,6-diméthyl-N-(3-pentanyl)-4-pyridinamine [French] [ACD/IUPAC Name]
3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
4-Pyridinamine, N-(1-ethylpropyl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)- [ACD/Index Name]
5113G7FP34
CP 376,395
CP-376395
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 434.9±45.0 °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±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.33
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 501.74
    ACD/KOC (pH 5.5): 997.76
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 14085.95
    ACD/KOC (pH 7.4): 28011.40
    Polar Surface Area: 34 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 320.5±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-008  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.03723
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2673 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.4903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6962  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0408
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6694 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.3E+005
      Log Koc:  5.114 

 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 = 4.135 (BCF = 1.364e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+005  hours   (7942 days)
    Half-Life from Model Lake :  2.08E+006  hours   (8.665E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00413         1.96         1000       
   Water     1.06            4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  47.5            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

    Click to predict properties on the Chemicalize site


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