ChemSpider 2D Image | 3,7-Dimethyloctyl 4-morpholinylacetate | C16H31NO3

3,7-Dimethyloctyl 4-morpholinylacetate

  • Molecular FormulaC16H31NO3
  • Average mass285.422 Da
  • Monoisotopic mass285.230408 Da
  • ChemSpider ID2154730

More details:

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

3,7-Dimethyloctyl 4-morpholinylacetate [ACD/IUPAC Name]
3,7-dimethyloctyl morpholin-4-ylacetate
3,7-Dimethyloctyl-4-morpholinylacetat [German] [ACD/IUPAC Name]
4-Morpholineacetic acid, 3,7-dimethyloctyl ester [ACD/Index Name]
4-Morpholinylacétate de 3,7-diméthyloctyle [French] [ACD/IUPAC Name]
3,7-dimethyloctyl 2-morpholin-4-ylacetate
3,7-dimethyloctyl 2-morpholinoacetate
351335-89-2 [RN]
Morpholin-4-yl-acetic acid 3,7-dimethyl-octyl ester

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

BIM-0049706.P001 [DBID]
CBMicro_049772 [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: 360.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.6±23.7 °C
    Index of Refraction: 1.460
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 588.18
    ACD/KOC (pH 5.5): 3152.83
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 720.03
    ACD/KOC (pH 7.4): 3859.58
    Polar Surface Area: 39 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 295.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  166.8
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.58 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 :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2332
   Biowin2 (Non-Linear Model)     :   0.0680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3987
   Biowin6 (MITI Non-Linear Model):   0.3030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2187
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 8.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.00925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8251 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  587.5
      Log Koc:  2.769 

 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 = 1.968 (BCF = 92.96)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6509  hours   (271.2 days)
    Half-Life from Model Lake : 7.115E+004  hours   (2965 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0687          1.64         1000       
   Water     17.8            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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