ChemSpider 2D Image | 2-Isopropoxy-2-oxo-1-phenylethanaminium | C11H16NO2

2-Isopropoxy-2-oxo-1-phenylethanaminium

  • Molecular FormulaC11H16NO2
  • Average mass194.250 Da
  • Monoisotopic mass194.117554 Da
  • ChemSpider ID3034353

  • Charge - Charge

More details:

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

2-Isopropoxy-2-oxo-1-phenylethanaminium [ACD/IUPAC Name]
2-Isopropoxy-2-oxo-1-phenylethanaminium [German] [ACD/IUPAC Name]
2-Isopropoxy-2-oxo-1-phényléthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, α-[(1-methylethoxy)carbonyl]- [ACD/Index Name]
2-oxo-1-phenyl-2-(propan-2-yloxy)ethanaminium

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

Density:
Boiling Point: 268.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 129.6±19.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.58
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 168.71
Polar Surface Area: 54 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.00679 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):  2.813e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4957
   Biowin6 (MITI Non-Linear Model):   0.4777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 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):  0.905 Pa (0.00679 mm Hg)
  Log Koa (Koawin est  ): 7.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  3.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.000264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6575 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.5
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.764E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.247  years  
  Kb Half-Life at pH 7:      32.471  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.413 (BCF = 2.587)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+004  hours   (662.4 days)
    Half-Life from Model Lake : 1.735E+005  hours   (7231 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  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       0.482           7.41         1000       
   Water     34.8            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 467 hr

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