ChemSpider 2D Image | 4-(3,4-Dichlorobenzyl)morpholine | C11H13Cl2NO

4-(3,4-Dichlorobenzyl)morpholine

  • Molecular FormulaC11H13Cl2NO
  • Average mass246.133 Da
  • Monoisotopic mass245.037415 Da
  • ChemSpider ID684903

More details:

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

212392-57-9 [RN]
4-(3,4-Dichlorbenzyl)morpholin [German] [ACD/IUPAC Name]
4-(3,4-Dichlorobenzyl)morpholine [ACD/IUPAC Name]
4-(3,4-Dichlorobenzyl)morpholine [French] [ACD/IUPAC Name]
4-[(3,4-dichlorophenyl)methyl]morpholine
Morpholine, 4-[(3,4-dichlorophenyl)methyl]- [ACD/Index Name]
4-(3,4-Dichloro-benzyl)-morpholine
atoms 15 bonds 16
MFCD00979502

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 318.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.5±26.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 22.12
    ACD/KOC (pH 5.5): 213.08
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.33
    ACD/KOC (pH 7.4): 850.82
    Polar Surface Area: 12 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 190.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
    Subcooled liquid VP: 0.000815 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):  1385
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2605.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2871
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   2.8642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0433
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0742
 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):  0.109 Pa (0.000815 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000996 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5003 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  697.7
      Log Koc:  2.844 

 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 = 1.339 (BCF = 21.85)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.275E+004  hours   (3448 days)
    Half-Life from Model Lake : 9.029E+005  hours   (3.762E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0296          1.71         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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