ChemSpider 2D Image | N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide | C20H23ClN2O3

N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID949101

More details:






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

Acetamide, N-[3-chloro-4-(4-morpholinyl)phenyl]-2-(3,4-dimethylphenoxy)- [ACD/Index Name]
N-[3-Chlor-4-(4-morpholinyl)phenyl]-2-(3,4-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phényl]-2-(3,4-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
330177-98-5 [RN]
FWYOFVWDDLSBHM-UHFFFAOYSA-N
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(3,4-dimethylphenoxy)acetamide
N-(3-Chloro-4-morpholin-4-yl-phenyl)-2-(3,4-dimethyl-phenoxy)-acetamide
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide

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

BAS 01066823 [DBID]
ZINC00849453 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.9±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 756.63
ACD/KOC (pH 5.5): 3643.01
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1048.25
ACD/KOC (pH 7.4): 5047.07
Polar Surface Area: 51 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 298.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.56E-009 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):  0.8294
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2854
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0583
 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):  7.41E-007 Pa (5.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  7.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.5659 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3460
      Log Koc:  3.539 

 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 = 2.656 (BCF = 452.9)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.095E+010  hours   (2.539E+009 days)
    Half-Life from Model Lake : 6.649E+011  hours   (2.77E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       7.17e-006       1.51         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement