ChemSpider 2D Image | N,N-Diethyl-5-(mesityloxy)-1-pentanamine | C18H31NO

N,N-Diethyl-5-(mesityloxy)-1-pentanamine

  • Molecular FormulaC18H31NO
  • Average mass277.445 Da
  • Monoisotopic mass277.240570 Da
  • ChemSpider ID1683887

More details:

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

1-Pentanamine, N,N-diethyl-5-(2,4,6-trimethylphenoxy)- [ACD/Index Name]
N,N-Diethyl-5-(mesityloxy)-1-pentanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-5-(mesityloxy)-1-pentanamine [ACD/IUPAC Name]
N,N-Diéthyl-5-(mésityloxy)-1-pentanamine [French] [ACD/IUPAC Name]
N,N-DIETHYL-5-(2,4,6-TRIMETHYLPHENOXY)PENTAN-1-AMINE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 374.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 110.3±26.9 °C
Index of Refraction: 1.497
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 12.22
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 7.55
ACD/KOC (pH 7.4): 23.51
Polar Surface Area: 12 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 301.6±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  1.643
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.6954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0486  (months      )
   Biowin4 (Primary Survey Model) :   3.0310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.3113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3441
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 10.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.00384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6620 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.024E+004
      Log Koc:  4.701 

 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 = 3.819 (BCF = 6588)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.84  hours   (3.868 days)
    Half-Life from Model Lake :       1152  hours   (48.02 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.73  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       0.0254          1.85         1000       
   Water     3.48            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement