ChemSpider 2D Image | 2-Thymoloxytriethylamine | C16H27NO

2-Thymoloxytriethylamine

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID85664

More details:

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

2-Thymoloxytriethylamine
3562-20-7 [RN]
Ethanamine, N,N-diethyl-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N,N-Diethyl-2-(2-isopropyl-5-methylphenoxy)ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-(2-isopropyl-5-methylphenoxy)ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-(2-isopropyl-5-méthylphénoxy)éthanamine [French] [ACD/IUPAC Name]
N,N-Diethyl-2-[5-methyl-2-(1-methylethyl)phenoxy]ethanamine
2-Thymyloxytriethylamine
3-06-00-01904 [Beilstein]
3-06-00-01904 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18A29ZR0J3 [DBID]
BRN 3275963 [DBID]
JL 916 [DBID]
NSC 25529 [DBID]
NSC 9976 [DBID]
NSC20240 [DBID]
NSC25529 [DBID]
NSC9976 [DBID]
UNII:18A29ZR0J3 [DBID]
UNII-18A29ZR0J3 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 341.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 100.8±28.8 °C
Index of Refraction: 1.497
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.70
Polar Surface Area: 12 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 269.6±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000244  (Modified Grain method)
    Subcooled liquid VP: 0.000808 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):  21.04
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-007  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -4.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6648
   Biowin2 (Non-Linear Model)     :   0.6563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.1400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.1876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0145
 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):  0.108 Pa (0.000808 mm Hg)
  Log Koa (Koawin est  ): 9.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  0.000436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00222 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0824 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+004
      Log Koc:  4.169 

 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 = 2.963 (BCF = 917.4)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      123.9  hours   (5.163 days)
    Half-Life from Model Lake :       1484  hours   (61.84 days)

 Removal In Wastewater Treatment:
    Total removal:              68.73  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.00  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0341          1.34         1000       
   Water     10.2            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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