ChemSpider 2D Image | N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(1-naphthyl)acetamide | C22H21ClN2O2

N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(1-naphthyl)acetamide

  • Molecular FormulaC22H21ClN2O2
  • Average mass380.867 Da
  • Monoisotopic mass380.129150 Da
  • ChemSpider ID925958

More details:

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

1-Naphthaleneacetamide, N-[3-chloro-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[3-Chlor-4-(4-morpholinyl)phenyl]-2-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phenyl]-2-(1-naphthyl)acetamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phényl]-2-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Chloro-4-morpholin-4-yl-phenyl)-2-naphthalen-1-yl-acetamide
N-[3-CHLORO-4-(MORPHOLIN-4-YL)PHENYL]-2-(NAPHTHALEN-1-YL)ACETAMIDE

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

BAS 06838536 [DBID]
ChemDiv3_013792 [DBID]
ZINC00803413 [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: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.5±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1555.42
ACD/KOC (pH 5.5): 5899.14
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2421.80
ACD/KOC (pH 7.4): 9185.04
Polar Surface Area: 42 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 292.6±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
    Subcooled liquid VP: 6.77E-010 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):  0.6766
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -12.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0960
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7584  (months      )
   Biowin4 (Primary Survey Model) :   2.9720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2661
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0223
 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):  9.03E-008 Pa (6.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.2 
       Octanol/air (Koa) model:  4.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5764 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.491E+004
      Log Koc:  4.543 

 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 = 2.702 (BCF = 504.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+011  hours   (1.211E+010 days)
    Half-Life from Model Lake : 3.172E+012  hours   (1.322E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       3.72e-005       1.69         1000       
   Water     7.85            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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