ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-N-methyl-2-butanamine | C30H35NO3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-N-methyl-2-butanamine

  • Molecular FormulaC30H35NO3
  • Average mass457.604 Da
  • Monoisotopic mass457.261688 Da
  • ChemSpider ID112957

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

Benzenepropanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-N,α-dimethyl-2-(phenylethynyl)-
Benzenepropanamine, N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-N,α-dimethyl-2-(2-phenylethynyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethinyl)phenyl]-N-methyl-2-butanamin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-N-methyl-2-butanamine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-[5-méthoxy-2-(phényléthynyl)phényl]-N-méthyl-2-butanamine [French] [ACD/IUPAC Name]
n-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-n-methylbutan-2-amine
[2-(3,4-Dimethoxy-phenyl)-ethyl]-[3-(5-methoxy-2-phenylethynyl-phenyl)-1-methyl-propyl]-methyl-amine
6NZ1CHR0U7
99254-95-2 [RN]
mcn5691
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mcn-5691 [DBID]
Mcn 5691 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 595.6±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: 156.4±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 138.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.36
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 52.11
    ACD/KOC (pH 5.5): 82.38
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 824.50
    ACD/KOC (pH 7.4): 1303.43
    Polar Surface Area: 31 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 48.9±5.0 dyne/cm
    Molar Volume: 411.2±5.0 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) =  6.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  542.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
        Subcooled liquid VP: 2.22E-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):  0.01812
           log Kow used: 6.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00013962 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.287E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.88  (KowWin est)
      Log Kaw used:  -10.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.048
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9576
       Biowin2 (Non-Linear Model)     :   0.9818
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6310  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9987  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1192
       Biowin6 (MITI Non-Linear Model):   0.0036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2916
     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):  2.96E-007 Pa (2.22E-009 mm Hg)
      Log Koa (Koawin est  ): 17.048
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.1 
           Octanol/air (Koa) model:  2.74E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.7008 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.615 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
          Half-Life =     2.653 Days (at 7E11 mol/cm3)
          Half-Life =     63.667 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.692E+007
          Log Koc:  7.755 
    
     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 = 4.597 (BCF = 3.954e+004)
           log Kow used: 6.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.545E+008  hours   (3.144E+007 days)
        Half-Life from Model Lake : 8.231E+009  hours   (3.43E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.78  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.01  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       0.000807        1.21         1000       
       Water     0.71            4.32e+003    1000       
       Soil      51.9            8.64e+003    1000       
       Sediment  47.4            3.89e+004    0          
         Persistence Time: 1.38e+004 hr
    
    
    
    
                        

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