ChemSpider 2D Image | 2-[2-Methoxy-4-({[3-(methylamino)propyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide | C18H31N3O3

2-[2-Methoxy-4-({[3-(methylamino)propyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC18H31N3O3
  • Average mass337.457 Da
  • Monoisotopic mass337.236542 Da
  • ChemSpider ID3908324

More details:






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

2-[2-Methoxy-4-({[3-(methylamino)propyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[2-Methoxy-4-({[3-(methylamino)propyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[2-Méthoxy-4-({[3-(méthylamino)propyl]amino}méthyl)phénoxy]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[2-methoxy-4-[[[3-(methylamino)propyl]amino]methyl]phenoxy]- [ACD/Index Name]
N-TERT-BUTYL-2-[2-METHOXY-4-({[3-(METHYLAMINO)PROPYL]AMINO}METHYL)PHENOXY]ACETAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 515.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.3±30.1 °C
Index of Refraction: 1.507
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 325.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.91E-008 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):  402.8
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1846
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1197  (months      )
   Biowin4 (Primary Survey Model) :   3.6536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5281
   Biowin6 (MITI Non-Linear Model):   0.1413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0571
 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):  1.32E-005 Pa (9.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0577 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8738
      Log Koc:  3.941 

 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 = 0.438 (BCF = 2.743)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+014  hours   (4.351E+012 days)
    Half-Life from Model Lake : 1.139E+015  hours   (4.746E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.23e-009       1.19         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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