ChemSpider 2D Image | NEM | C6H13NO

NEM

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID7244

More details:






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

100-74-3 [RN]
202-885-0 [EINECS]
4-Ethylmorpholin [German] [ACD/IUPAC Name]
4-Ethylmorpholine [ACD/IUPAC Name]
4-Éthylmorpholine [French] [ACD/IUPAC Name]
ECM0G991FQ
MFCD00006177 [MDL number]
Morpholine, 4-ethyl- [ACD/Index Name]
NEM
N-Ethylmorpholine
More...

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

04499_FLUKA [DBID]
04500_FLUKA [DBID]
109932_ALDRICH [DBID]
AI3-24288 [DBID]
BRN 0102969 [DBID]
CCRIS 4818 [DBID]
HSDB 1644 [DBID]
NSC 6110 [DBID]
NSC6110 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 139.7±15.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.36
Polar Surface Area: 12 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 126.1±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -64 deg C
    BP  (exp database):  138.5 deg C
    VP  (exp database):  5.03E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.032e+005
       log Kow used: 0.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-007  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -4.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1401
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4149
   Biowin6 (MITI Non-Linear Model):   0.4131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0297
 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):  671 Pa (5.03 mm Hg)
  Log Koa (Koawin est  ): 5.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-009 
       Octanol/air (Koa) model:  2.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-007 
       Mackay model           :  3.58E-007 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6725 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.95
      Log Koc:  1.077 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.293E+004  hours   (955.6 days)
    Half-Life from Model Lake : 2.503E+005  hours   (1.043E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.107           1.72         1000       
   Water     51.3            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 651 hr




                    

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