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ChemSpider 2D Image | Benzhydryl-(5-morpholin-4-yl-2-nitro-phenyl)-amine | C23H23N3O3

Benzhydryl-(5-morpholin-4-yl-2-nitro-phenyl)-amine

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID2145674

More details:

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

330177-52-1 [RN]
Benzenemethanamine, N-[5-(4-morpholinyl)-2-nitrophenyl]-α-phenyl- [ACD/Index Name]
Benzhydryl-(5-morpholin-4-yl-2-nitro-phenyl)-amine
N-(Diphenylmethyl)-5-(4-morpholinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-(Diphenylmethyl)-5-(4-morpholinyl)-2-nitroaniline [ACD/IUPAC Name]
N-(Diphénylméthyl)-5-(4-morpholinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
N-(diphenylmethyl)-5-(morpholin-4-yl)-2-nitroaniline
(diphenylmethyl)(5-morpholin-4-yl-2-nitrophenyl)amine
(diphenylmethyl)[5-(4-morpholinyl)-2-nitrophenyl]amine
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000587736 [DBID]
SMR000211813 [DBID]
ZINC04543355 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3264.29
    ACD/KOC (pH 5.5): 11396.18
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3264.42
    ACD/KOC (pH 7.4): 11396.66
    Polar Surface Area: 70 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 308.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-011  (Modified Grain method)
    Subcooled liquid VP: 8.52E-009 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):  0.2558
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2731
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8145  (months      )
   Biowin4 (Primary Survey Model) :   2.7811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6992
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2391
 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):  1.14E-006 Pa (8.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.8610 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.296 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+005
      Log Koc:  5.139 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+009  hours   (1.881E+008 days)
    Half-Life from Model Lake : 4.924E+010  hours   (2.052E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000159        0.876        1000       
   Water     6.73            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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