ChemSpider 2D Image | N~2~-[5-Chloro-2-(4-morpholinyl)phenyl]-N-(2-methoxy-5-nitrophenyl)glycinamide | C19H21ClN4O5

N2-[5-Chloro-2-(4-morpholinyl)phenyl]-N-(2-methoxy-5-nitrophenyl)glycinamide

  • Molecular FormulaC19H21ClN4O5
  • Average mass420.847 Da
  • Monoisotopic mass420.120056 Da
  • ChemSpider ID6229755

More details:

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

Acetamide, 2-[[5-chloro-2-(4-morpholinyl)phenyl]amino]-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
N2-[5-Chlor-2-(4-morpholinyl)phenyl]-N-(2-methoxy-5-nitrophenyl)glycinamid [German] [ACD/IUPAC Name]
N2-[5-Chloro-2-(4-morpholinyl)phenyl]-N-(2-methoxy-5-nitrophenyl)glycinamide [ACD/IUPAC Name]
N2-[5-Chloro-2-(4-morpholinyl)phényl]-N-(2-méthoxy-5-nitrophényl)glycinamide [French] [ACD/IUPAC Name]

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

ZINC06250179 [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: 682.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.7±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 40.57
ACD/KOC (pH 5.5): 303.21
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 211.91
ACD/KOC (pH 7.4): 1583.90
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 297.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  3.917
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.764E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -17.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3846
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8863
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 20.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  2.74E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.6727 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3576
      Log Koc:  3.553 

 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 = 1.440 (BCF = 27.54)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.099E+015  hours   (3.791E+014 days)
    Half-Life from Model Lake : 9.927E+016  hours   (4.136E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       4.33e-009       1.67         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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