ChemSpider 2D Image | 2-Morpholinecarbonitrile | C5H8N2O

2-Morpholinecarbonitrile

  • Molecular FormulaC5H8N2O
  • Average mass112.130 Da
  • Monoisotopic mass112.063660 Da
  • ChemSpider ID14655725

More details:

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

135782-24-0 [RN]
2-Morpholincarbonitril [German] [ACD/IUPAC Name]
2-Morpholinecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
2-Morpholinecarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Morpholine-2-carbonitrile
[135782-24-0] [RN]
1205751-07-0 [RN]
1820717-22-3 [RN]
MFCD01321090 [MDL number]
MORPHOLINE-2-CARBONITRILE|MORPHOLINE-2-CARBONITRILE

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 256.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 108.7±25.9 °C
    Index of Refraction: 1.475
    Molar Refractivity: 28.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.53
    ACD/LogD (pH 5.5): -2.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.36
    Polar Surface Area: 45 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 41.4±5.0 dyne/cm
    Molar Volume: 101.2±5.0 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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0508  (Modified Grain method)
    Subcooled liquid VP: 0.0693 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):  1e+006
       log Kow used: -1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -4.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5566
   Biowin6 (MITI Non-Linear Model):   0.4282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4355
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.24 Pa (0.0693 mm Hg)
  Log Koa (Koawin est  ): 3.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-007 
       Octanol/air (Koa) model:  4.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  3.78E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8591 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.014
      Log Koc:  0.479 

 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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1988  hours   (82.84 days)
    Half-Life from Model Lake : 2.178E+004  hours   (907.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.66            5.05         1000       
   Water     47.6            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 350 hr

    Click to predict properties on the Chemicalize site


    Advertisement