ChemSpider 2D Image | 1-(Mesityloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol | C16H27NO2

1-(Mesityloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol

  • Molecular FormulaC16H27NO2
  • Average mass265.391 Da
  • Monoisotopic mass265.204193 Da
  • ChemSpider ID2108117

More details:

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

1-(Mesityloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(Mesityloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-(Mésityloxy)-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-(tert-butylamino)-3-(2,4,6-trimethylphenoxy)-2-propanol
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-(2,4,6-trimethylphenoxy)- [ACD/Index Name]
1-tert-Butylamino-3-(2,4,6-trimethyl-phenoxy)-propan-2-ol

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

CBDivE_003036 [DBID]
ChemDiv3_000470 [DBID]
EU-0068275 [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: 401.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.6±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 13.95
Polar Surface Area: 41 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 268.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  196.1
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.963E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0457
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.3284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6688
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0225 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679
      Log Koc:  2.832 

 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 = 1.358 (BCF = 22.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.533E+007  hours   (2.722E+006 days)
    Half-Life from Model Lake : 7.127E+008  hours   (2.97E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000138        2.1          1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.88            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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