ChemSpider 2D Image | Desacetylmoxisylyte | C14H23NO2

Desacetylmoxisylyte

  • Molecular FormulaC14H23NO2
  • Average mass237.338 Da
  • Monoisotopic mass237.172882 Da
  • ChemSpider ID26133

More details:

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

35231-36-8 [RN]
4-[2-(Dimethylamino)ethoxy]-5-isopropyl-2-methylphenol [ACD/IUPAC Name]
4-[2-(Dimethylamino)ethoxy]-5-isopropyl-2-methylphenol [German] [ACD/IUPAC Name]
4-[2-(Diméthylamino)éthoxy]-5-isopropyl-2-méthylphénol [French] [ACD/IUPAC Name]
Desacetylmoxisylyte
Phenol, 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)- [ACD/Index Name]
(2-(4-Hydroxy-2-isopropyl-5-methylphenoxy)ethyl)dimethylamine
16809-53-3 [RN]
4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenol
Carvacrol, 5-(2-(dimethylamino)ethoxy)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 356.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 169.4±27.9 °C
Index of Refraction: 1.520
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 47.46
Polar Surface Area: 33 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 235.0±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) =  3.29
    Log Kow (Exper. database match) =  2.93
       Exper. Ref:  Dallet,P et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  3383
       log Kow used: 2.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2536.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-011  atm-m3/mole
   Group Method:   6.43E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (exp database)
  Log Kaw used:  -8.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.8490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.1668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8903
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 11.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3313 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6540
      Log Koc:  3.816 

 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 = 1.556 (BCF = 35.98)
       log Kow used: 2.93 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.403E+006  hours   (5.845E+004 days)
    Half-Life from Model Lake :  1.53E+007  hours   (6.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00463         1.33         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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