ChemSpider 2D Image | 4-Benzylmorpholine | C11H15NO

4-Benzylmorpholine

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID218513

More details:






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

4-Benzylmorpholin [German] [ACD/IUPAC Name]
4-Benzylmorpholine [ACD/IUPAC Name]
4-Benzylmorpholine [French] [ACD/IUPAC Name]
Morpholine, 4- (phenylmethyl)-
Morpholine, 4-(phenylmethyl)- [ACD/Index Name]
[10316-00-4]
10316-00-4 [RN]
'10316-00-4
4-(Phenylmethyl)morpholine
4-(Phenylmethyl)morpholine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0912/0042711 [DBID]
CCRIS 4693 [DBID]
NSC67985 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 260.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 74.6±24.1 °C
Index of Refraction: 1.545
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.53
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 133.93
Polar Surface Area: 12 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 166.9±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) =  1.36
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    MP  (exp database):  194 deg C
    BP  (exp database):  260.5 deg C
    Subcooled liquid VP: 0.0155 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):  2.588e+004
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -6.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2386
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2424
 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):  2.07 Pa (0.0155 mm Hg)
  Log Koa (Koawin est  ): 7.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-005 
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3503 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.6
      Log Koc:  2.416 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.859E+004  hours   (1608 days)
    Half-Life from Model Lake : 4.211E+005  hours   (1.755E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0761          1.66         1000       
   Water     36.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0972          8.1e+003     0          
     Persistence Time: 821 hr




                    

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