ChemSpider 2D Image | 2-(1,3-Dibenzyl-2-imidazolidinyl)-4-nitrophenol | C23H23N3O3

2-(1,3-Dibenzyl-2-imidazolidinyl)-4-nitrophenol

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID864769

More details:






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

2-(1,3-Dibenzyl-2-imidazolidinyl)-4-nitrophenol [ACD/IUPAC Name]
2-(1,3-Dibenzyl-2-imidazolidinyl)-4-nitrophenol [German] [ACD/IUPAC Name]
2-(1,3-Dibenzyl-2-imidazolidinyl)-4-nitrophénol [French] [ACD/IUPAC Name]
2-(1,3-dibenzylimidazolidin-2-yl)-4-nitrophenol
2-(1,3-Dibenzyl-imidazolidin-2-yl)-4-nitro-phenol
Phenol, 2-[1,3-bis(phenylmethyl)-2-imidazolidinyl]-4-nitro- [ACD/Index Name]
2-[1,3-bisbenzylimidazolidin-2-yl]-4-nitrophenol
306324-85-6 [RN]
MFCD00588186

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

BAS 00484950 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 253.4±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 519.81
    ACD/KOC (pH 5.5): 2663.77
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 82.20
    ACD/KOC (pH 7.4): 421.25
    Polar Surface Area: 73 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 301.9±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) =  4.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  534.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
        Subcooled liquid VP: 3.96E-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):  43.65
           log Kow used: 4.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  80.238 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.45E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.017E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.10  (KowWin est)
      Log Kaw used:  -13.652  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.752
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2186
       Biowin2 (Non-Linear Model)     :   0.0069
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7597  (months      )
       Biowin4 (Primary Survey Model) :   2.6509  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.7144
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4728
     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):  5.28E-008 Pa (3.96E-010 mm Hg)
      Log Koa (Koawin est  ): 17.752
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  56.8 
           Octanol/air (Koa) model:  1.39E+005 
       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 = 285.2764 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.995 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  5.639E+006
          Log Koc:  6.751 
    
     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 = 2.455 (BCF = 285.1)
           log Kow used: 4.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.12E+012  hours   (8.834E+010 days)
        Half-Life from Model Lake : 2.313E+013  hours   (9.637E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.83  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.47  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       8.52e-006       0.9          1000       
       Water     8.36            1.44e+003    1000       
       Soil      88.4            2.88e+003    1000       
       Sediment  3.2             1.3e+004     0          
         Persistence Time: 2.95e+003 hr
    
    
    
    
                        

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