ChemSpider 2D Image | 2-(2-Methoxy-4-{[(2,4,4-trimethyl-2-pentanyl)amino]methyl}phenoxy)acetamide | C18H30N2O3

2-(2-Methoxy-4-{[(2,4,4-trimethyl-2-pentanyl)amino]methyl}phenoxy)acetamide

  • Molecular FormulaC18H30N2O3
  • Average mass322.442 Da
  • Monoisotopic mass322.225647 Da
  • ChemSpider ID3910188

More details:

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

2-(2-Methoxy-4-{[(2,4,4-trimethyl-2-pentanyl)amino]methyl}phenoxy)acetamid [German] [ACD/IUPAC Name]
2-(2-Methoxy-4-{[(2,4,4-trimethyl-2-pentanyl)amino]methyl}phenoxy)acetamide [ACD/IUPAC Name]
2-(2-Méthoxy-4-{[(2,4,4-triméthyl-2-pentanyl)amino]méthyl}phénoxy)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-methoxy-4-[[(1,1,3,3-tetramethylbutyl)amino]methyl]phenoxy]- [ACD/Index Name]
2-(2-methoxy-4-{[(1,1,3,3-tetramethylbutyl)amino]methyl}phenoxy)acetamide
2-(2-methoxy-4-{[(2,4,4-trimethylpentan-2-yl)amino]methyl}phenoxy)acetamide
2-[2-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
2-{2-Methoxy-4-[(1,1,3,3-tetramethyl-butylamino)-methyl]-phenoxy}-acetamide
880813-63-8 [RN]
AC1NGEMZ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 465.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.3±27.3 °C
    Index of Refraction: 1.510
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.47
    Polar Surface Area: 74 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 312.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.45E-007 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):  30.92
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9163  (months      )
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5860
 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):  7.27E-005 Pa (5.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2594 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7451
      Log Koc:  3.872 

 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 = 1.524 (BCF = 33.43)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+010  hours   (1.194E+009 days)
    Half-Life from Model Lake : 3.125E+011  hours   (1.302E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.82e-007       2.02         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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