ChemSpider 2D Image | 4-(Chloroformyl)morpholine | C5H8ClNO2

4-(Chloroformyl)morpholine

  • Molecular FormulaC5H8ClNO2
  • Average mass149.576 Da
  • Monoisotopic mass149.024353 Da
  • ChemSpider ID76508

More details:

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

15159-40-7 [RN]
239-213-0 [EINECS]
4-(Chloroformyl)morpholine
4-Morpholincarbonylchlorid [German] [ACD/IUPAC Name]
4-Morpholinecarbonyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Chlorure de 4-morpholinecarbonyle [French] [ACD/IUPAC Name]
MFCD00037053 [MDL number]
Morpholine, 4-(chlorocarbonyl)-
morpholine-4-carbonyl chloride
Morpholinocarbonyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

116257 [DBID]
348295_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 50226 [DBID]
NSC50226 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 238.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 113.9±24.3 °C
    Index of Refraction: 1.488
    Molar Refractivity: 33.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.54
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.60
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.60
    Polar Surface Area: 30 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 114.7±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0576  (Modified Grain method)
    Subcooled liquid VP: 0.0779 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):  6.744e+005
       log Kow used: -1.11 (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:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -6.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3290
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3475
   Biowin6 (MITI Non-Linear Model):   0.2782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  10.4 Pa (0.0779 mm Hg)
  Log Koa (Koawin est  ): 5.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  9.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  7.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8214 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.584
      Log Koc:  0.200 

 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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+005  hours   (6015 days)
    Half-Life from Model Lake : 1.575E+006  hours   (6.563E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0982          4.6          1000       
   Water     40.3            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 523 hr

    Click to predict properties on the Chemicalize site


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