ChemSpider 2D Image | 1-(3-Nitrophenyl)-3-{[4-(4-pyridinylmethyl)phenyl]amino}-1-propanone | C21H19N3O3

1-(3-Nitrophenyl)-3-{[4-(4-pyridinylmethyl)phenyl]amino}-1-propanone

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID1044953

More details:

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

1-(3-Nitrophenyl)-3-{[4-(4-pyridinylmethyl)phenyl]amino}-1-propanon [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-3-{[4-(4-pyridinylmethyl)phenyl]amino}-1-propanone [ACD/IUPAC Name]
1-(3-Nitrophényl)-3-{[4-(4-pyridinylméthyl)phényl]amino}-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(3-nitrophenyl)-3-[[4-(4-pyridinylmethyl)phenyl]amino]- [ACD/Index Name]
1-(3-NITROPHENYL)-3-({4-[(PYRIDIN-4-YL)METHYL]PHENYL}AMINO)PROPAN-1-ONE
1-(3-Nitro-phenyl)-3-(4-pyridin-4-ylmethyl-phenylamino)-propan-1-one
1-(3-nitrophenyl)-3-[4-(4-pyridylmethyl)anilino]propan-1-one
1-(3-nitrophenyl)-3-{[4-(4-pyridylmethyl)phenyl]amino}propan-1-one
1-(3-nitrophenyl)-3-{[4-(pyridin-4-ylmethyl)phenyl]amino}propan-1-one

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

A0631/0029260 [DBID]
BIM-0013086.P001 [DBID]
CBMicro_012838 [DBID]
ZINC01052475 [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: 567.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 111.29
ACD/KOC (pH 5.5): 706.16
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.54
ACD/KOC (pH 7.4): 2452.63
Polar Surface Area: 88 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 285.8±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  22.58
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.643E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0564
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7845  (months      )
   Biowin4 (Primary Survey Model) :   3.0001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4823
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6216
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7842 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.544E+004
      Log Koc:  4.816 

 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 = 1.417 (BCF = 26.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+012  hours   (1.364E+011 days)
    Half-Life from Model Lake : 3.571E+013  hours   (1.488E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.1e-007        2.89         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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