ChemSpider 2D Image | 4-Octylmorpholine | C12H25NO


  • Molecular FormulaC12H25NO
  • Average mass199.333 Da
  • Monoisotopic mass199.193619 Da
  • ChemSpider ID74969

More details:

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

235-957-5 [EINECS]
4-Octylmorpholin [German] [ACD/IUPAC Name]
4-Octylmorpholine [ACD/IUPAC Name]
4-Octylmorpholine [French] [ACD/IUPAC Name]
Morpholine, 4-caprylyl-
Morpholine, 4-octyl- [ACD/Index Name]
13063-60-0 [RN]
13153-25-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 265.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 77.9±22.7 °C
Index of Refraction: 1.452
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 15.60
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 110.07
ACD/KOC (pH 7.4): 738.30
Polar Surface Area: 12 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0076  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  1033
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2420.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-006  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2085
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.4492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1914
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  4.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8844 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.3
      Log Koc:  2.672 

 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 = 1.679 (BCF = 47.74)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3793  hours   (158.1 days)
    Half-Life from Model Lake :  4.15E+004  hours   (1729 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.158           1.61         1000       
   Water     25              360          1000       
   Soil      74.3            720          1000       
   Sediment  0.495           3.24e+003    0          
     Persistence Time: 466 hr


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