Found 1 result

Search term: VBRAVUHTGOPLSD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(4-chlorophenyl)acetamide | C18H18Cl2N2O2

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

  • Molecular FormulaC18H18Cl2N2O2
  • Average mass365.254 Da
  • Monoisotopic mass364.074524 Da
  • ChemSpider ID962771

More details:

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

Benzeneacetamide, 4-chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[3-Chlor-4-(4-morpholinyl)phenyl]-2-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phényl]-2-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
347337-38-6 [RN]
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-chlorophenyl)acetamide
N-(3-Chloro-4-morpholin-4-yl-phenyl)-2-(4-chloro-phenyl)-acetamide
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-(4-chlorophenyl)acetamide

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

BAS 02568058 [DBID]
ZINC00873272 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 587.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.0±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 704.06
    ACD/KOC (pH 5.5): 3347.92
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1092.88
    ACD/KOC (pH 7.4): 5196.79
    Polar Surface Area: 42 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 270.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 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):  2.397
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0790
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5863  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2382
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1383
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5747 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4988
      Log Koc:  3.698 

 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 = 2.293 (BCF = 196.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+010  hours   (1.565E+009 days)
    Half-Life from Model Lake : 4.096E+011  hours   (1.707E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       4.45e-006       2.58         1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement