ChemSpider 2D Image | 1-[2,5-Dimethoxy-4-(2-methyl-2-propanyl)phenyl]-2-propanamine | C15H25NO2

1-[2,5-Dimethoxy-4-(2-methyl-2-propanyl)phenyl]-2-propanamine

  • Molecular FormulaC15H25NO2
  • Average mass251.365 Da
  • Monoisotopic mass251.188522 Da
  • ChemSpider ID10440072

More details:

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

1-[2,5-Dimethoxy-4-(2-methyl-2-propanyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
1-[2,5-Dimethoxy-4-(2-methyl-2-propanyl)phenyl]-2-propanamine [ACD/IUPAC Name]
1-[2,5-Diméthoxy-4-(2-méthyl-2-propanyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
42456-77-9 [RN]
Benzeneethanamine, 4-(1,1-dimethylethyl)-2,5-dimethoxy-α-methyl- [ACD/Index Name]
1-(4-tert-butyl-2,5-dimethoxyphenyl)propan-2-amine
2-(4-tert-Butyl-2,5-dimethoxy-phenyl)-1-methyl-ethylamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 185.1±35.2 °C
Index of Refraction: 1.500
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 10.54
Polar Surface Area: 44 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 257.5±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) =  3.83
    Log Kow (Exper. database match) =  3.91
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000483 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):  108.4
       log Kow used: 3.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (exp database)
  Log Kaw used:  -6.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9163
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.1372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0792
 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):  0.0644 Pa (0.000483 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1186 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4179
      Log Koc:  3.621 

 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 = 2.311 (BCF = 204.5)
       log Kow used: 3.91 (expkow database)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.531E+004  hours   (3971 days)
    Half-Life from Model Lake :  1.04E+006  hours   (4.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0423          2.51         1000       
   Water     13.5            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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