ChemSpider 2D Image | N,N-Diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline | C19H23N3O3

N,N-Diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID2080941

More details:






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

Benzenamine, N,N-diethyl-4-[5-(4-nitrophenyl)-2-oxazolidinyl]- [ACD/Index Name]
Diethyl-{4-[5-(4-nitro-phenyl)-oxazolidin-2-yl]-phenyl}-amine
N,N-Diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-[5-(4-nitrophényl)-1,3-oxazolidin-2-yl]aniline [French] [ACD/IUPAC Name]
N1,N1-diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolan-2-yl]aniline
254753-66-7 [RN]
AC1MCX5L
AGN-PC-0JVS8M
c19h23n3o3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655061 [DBID]
MLS000525677 [DBID]
SMR000116151 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.5±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 3.84
ACD/KOC (pH 5.5): 26.54
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 192.08
ACD/KOC (pH 7.4): 1328.79
Polar Surface Area: 70 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 287.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 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):  18.35
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1188
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   2.9923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3756
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4572
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  26.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.2345 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.372 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7885
      Log Koc:  3.897 

 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 = 2.184 (BCF = 152.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.795E+008  hours   (3.665E+007 days)
    Half-Life from Model Lake : 9.595E+009  hours   (3.998E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       3.75e-005       0.746        1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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