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Search term: MF = 'C_{5}H_{10}ClNO'
ChemSpider 2D Image | N-Chloromethylmorpholine | C5H10ClNO

N-Chloromethylmorpholine

  • Molecular FormulaC5H10ClNO
  • Average mass135.592 Da
  • Monoisotopic mass135.045090 Da
  • ChemSpider ID15075244

More details:

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

16158-87-5 [RN]
4-(Chlormethyl)morpholin [German] [ACD/IUPAC Name]
4-(Chloromethyl)morpholine [ACD/IUPAC Name]
4-(Chlorométhyl)morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-(chloromethyl)- [ACD/Index Name]
N-Chloromethylmorpholine
[16158-87-5] [RN]
4-(CHLOROMETHYL)MORPHOLINE|4-(CHLOROMETHYL)MORPHOLINE
4-Chloromethyl-morpholine
MFCD03840814
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 169.3±25.0 °C at 760 mmHg
    Vapour Pressure: 1.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 56.2±23.2 °C
    Index of Refraction: 1.460
    Molar Refractivity: 33.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.94
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.40
    Polar Surface Area: 12 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 121.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.853  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.09 (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 :   8.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -5.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0190
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.1681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9647
 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):  103 Pa (0.775 mm Hg)
  Log Koa (Koawin est  ): 5.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  5.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  4.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1198 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-006 (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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7740  hours   (322.5 days)
    Half-Life from Model Lake : 8.453E+004  hours   (3522 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           3.29         1000       
   Water     52.8            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 610 hr

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