ChemSpider 2D Image | 2-(5-Isopropyl-2-methylphenoxy)ethanamine | C12H19NO

2-(5-Isopropyl-2-methylphenoxy)ethanamine

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID4471439

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

2-(5-Isopropyl-2-methylphenoxy)ethanamin [German] [ACD/IUPAC Name]
2-(5-Isopropyl-2-methylphenoxy)ethanamine [ACD/IUPAC Name]
2-(5-Isopropyl-2-méthylphénoxy)éthanamine [French] [ACD/IUPAC Name]
2-[2-Methyl-5-(1-methylethyl)phenoxy]ethanamine
2-[2-methyl-5-(propan-2-yl)phenoxy]ethanamine
26646-60-6 [RN]
Ethanamine, 2-[2-methyl-5-(1-methylethyl)phenoxy]- [ACD/Index Name]
2-(2-aminoethoxy)-1-methyl-4-(propan-2-yl)benzene
2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
2-(5-Isopropyl-2-methyl-phenoxy)-ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4146/0176649 [DBID]
ASN 13685216 [DBID]
MFCD06247884 [DBID]
MFCD09417004 [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: 289.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 121.0±19.2 °C
    Index of Refraction: 1.513
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 4.28
    ACD/KOC (pH 7.4): 44.19
    Polar Surface Area: 35 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 200.0±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00493 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):  1091
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-008  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5216
   Biowin6 (MITI Non-Linear Model):   0.4530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3448
 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):  0.657 Pa (0.00493 mm Hg)
  Log Koa (Koawin est  ): 8.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-006 
       Octanol/air (Koa) model:  8.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  0.00643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3604 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2458
      Log Koc:  3.391 

 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 = 1.685 (BCF = 48.41)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2770  hours   (115.4 days)
    Half-Life from Model Lake : 3.034E+004  hours   (1264 days)

 Removal In Wastewater Treatment:
    Total removal:               6.65  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0919          2.08         1000       
   Water     19              900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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