ChemSpider 2D Image | NE-100 | C23H33NO2

NE-100

  • Molecular FormulaC23H33NO2
  • Average mass355.514 Da
  • Monoisotopic mass355.251129 Da
  • ChemSpider ID8017311

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

149860-29-7 [RN]
4-Methoxy-3-(2-phenylethoxy)-N,N-dipropylbenzeneethanamine
Benzeneethanamine, 4-methoxy-3-(2-phenylethoxy)-N,N-dipropyl- [ACD/Index Name]
N-{2-[4-Methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-{2-[4-Methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propyl-1-propanamine [ACD/IUPAC Name]
N-{2-[4-Méthoxy-3-(2-phényléthoxy)phényl]éthyl}-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
[2-(4-methoxy-3-phenethyloxy-phenyl)-ethyl]-dipropyl-amin
[2-(4-methoxy-3-phenethyloxy-phenyl)ethyl]dipropyl-amine
[2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl]-dipropyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NE-100 [DBID] [Wiki]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 475.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 137.4±17.3 °C
    Index of Refraction: 1.533
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 8.32
    ACD/KOC (pH 5.5): 21.61
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 85.49
    ACD/KOC (pH 7.4): 222.20
    Polar Surface Area: 22 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 353.8±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) =  5.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  433.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.84E-008  (Modified Grain method)
        Subcooled liquid VP: 1.25E-006 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):  0.6218
           log Kow used: 5.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.011315 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.56E-009  atm-m3/mole
       Group Method:   1.73E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.641E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.82  (KowWin est)
      Log Kaw used:  -6.729  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.549
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8743
       Biowin2 (Non-Linear Model)     :   0.9604
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9148  (months      )
       Biowin4 (Primary Survey Model) :   3.0689  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2122
       Biowin6 (MITI Non-Linear Model):   0.0701
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7544
     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):  0.000167 Pa (1.25E-006 mm Hg)
      Log Koa (Koawin est  ): 12.549
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.018 
           Octanol/air (Koa) model:  0.869 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.394 
           Mackay model           :  0.59 
           Octanol/air (Koa) model:  0.986 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 164.0056 E-12 cm3/molecule-sec
          Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.783 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.627E+005
          Log Koc:  5.750 
    
     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 = 2.784 (BCF = 607.9)
           log Kow used: 5.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       6383  hours   (266 days)
        Half-Life from Model Lake : 6.979E+004  hours   (2908 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.21  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.45  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       0.0199          1.57         1000       
       Water     3.67            1.44e+003    1000       
       Soil      40.9            2.88e+003    1000       
       Sediment  55.4            1.3e+004     0          
         Persistence Time: 3.52e+003 hr
    
    
    
    
                        

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