ChemSpider 2D Image | 4-(3-Chlorophenyl)morpholine | C10H12ClNO

4-(3-Chlorophenyl)morpholine

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID9346692

More details:






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

4-(3-Chlorophenyl)morpholine [ACD/IUPAC Name]
4-(3-Chlorophényl)morpholine [French] [ACD/IUPAC Name]
4-(3-Chlorphenyl)morpholin [German] [ACD/IUPAC Name]
41605-90-7 [RN]
Morpholine, 4-(3-chlorophenyl)- [ACD/Index Name]
[41605-90-7]
1-(3-chlorophenyl)morpholine
4-(3-chlorophenyl)-morpholine
4-(3-Chloro-phenyl)-morpholine
4-(3-CHLOROPHENYL)MORPHOLINE|4-(3-CHLOROPHENYL)MORPHOLINE
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25537]
    • Safety:

      20/21/22 Novochemy [NC-25537]
      20/21/36/37/39 Novochemy [NC-25537]
      GHS07; GHS09 Novochemy [NC-25537]
      H332; H403 Novochemy [NC-25537]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-25537]
      R52/53 Novochemy [NC-25537]
      Warning Novochemy [NC-25537]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.8±26.5 °C
Index of Refraction: 1.556
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 52.86
ACD/KOC (pH 5.5): 589.92
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.69
ACD/KOC (pH 7.4): 610.30
Polar Surface Area: 12 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 164.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00247  (Modified Grain method)
    Subcooled liquid VP: 0.00633 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):  379.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7246.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0816
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1587
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7601
 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):  0.844 Pa (0.00633 mm Hg)
  Log Koa (Koawin est  ): 7.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  3.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.000297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.9146 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.95
      Log Koc:  1.716 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1894  hours   (78.91 days)
    Half-Life from Model Lake : 2.078E+004  hours   (865.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0757          1.44         1000       
   Water     24.1            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 918 hr




                    

Click to predict properties on the Chemicalize site






Advertisement