ChemSpider 2D Image | 3,7-Dimethyloctyl N,N-diethylglycinate | C16H33NO2

3,7-Dimethyloctyl N,N-diethylglycinate

  • Molecular FormulaC16H33NO2
  • Average mass271.439 Da
  • Monoisotopic mass271.251129 Da
  • ChemSpider ID2199226

More details:

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

3,7-Dimethyloctyl N,N-diethylglycinate [ACD/IUPAC Name]
3,7-Dimethyloctyl-N,N-diethylglycinat [German] [ACD/IUPAC Name]
Glycine, N,N-diethyl-, 3,7-dimethyloctyl ester [ACD/Index Name]
N,N-Diéthylglycinate de 3,7-diméthyloctyle [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 328.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 89.3±14.0 °C
Index of Refraction: 1.449
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 27.02
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 366.32
ACD/KOC (pH 7.4): 1280.09
Polar Surface Area: 30 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 304.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000704  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  13.58
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -2.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5872
   Biowin2 (Non-Linear Model)     :   0.7332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4595
   Biowin6 (MITI Non-Linear Model):   0.4084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5886
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7131 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5271
      Log Koc:  3.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.466  days   
  Kb Half-Life at pH 7:     164.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.022 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.29  hours   (1.095 days)
    Half-Life from Model Lake :      424.9  hours   (17.71 days)

 Removal In Wastewater Treatment:
    Total removal:              71.84  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.70  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            2.58         1000       
   Water     11.8            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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