ChemSpider 2D Image | 4-Chloro-2-(4-morpholinylmethyl)phenol | C11H14ClNO2

4-Chloro-2-(4-morpholinylmethyl)phenol

  • Molecular FormulaC11H14ClNO2
  • Average mass227.687 Da
  • Monoisotopic mass227.071304 Da
  • ChemSpider ID195992

More details:

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

4-Chlor-2-(4-morpholinylmethyl)phenol [German] [ACD/IUPAC Name]
4-Chloro-2-(4-morpholinylmethyl)phenol [ACD/IUPAC Name]
4-Chloro-2-(4-morpholinylméthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-2-(4-morpholinylmethyl)- [ACD/Index Name]
2-(morpholino-methyl)-4-chlorophenol
4-chloro-2-(morpholin-4-ylmethyl)phenol
4-CHLORO-2-[(MORPHOLIN-4-YL)METHYL]PHENOL
4-Chloro-2-morpholin-4-ylmethyl-phenol
77802-87-0 [RN]
MFCD01593651
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC14846 [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: 337.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 157.7±26.5 °C
Index of Refraction: 1.587
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 95.64
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.69
ACD/KOC (pH 7.4): 300.89
Polar Surface Area: 33 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 177.2±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 8.8E-005 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):  6.058e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3703e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0199
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5913
 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):  0.0117 Pa (8.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00915 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5002 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0146 (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 = 0.473 (BCF = 2.974)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+008  hours   (2.36E+007 days)
    Half-Life from Model Lake : 6.178E+009  hours   (2.574E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.8e-005        1.59         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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