ChemSpider 2D Image | MFCD01914573 | C25H29N3O3

MFCD01914573

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID7842041

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[4-(1-Naphthylmethyl)-1-piperazinyl]-1-(2,3,4-trimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(1-Naphthylmethyl)-1-piperazinyl]-1-(2,3,4-trimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(1-Naphtylméthyl)-1-pipérazinyl]-1-(2,3,4-triméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-(1-naphthalenylmethyl)-N-[(1E)-(2,3,4-trimethoxyphenyl)methylene]- [ACD/Index Name]
4-(1-Naphthylmethyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylene]piperazin-1-amine
MFCD01914573
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2,3,4-trimethoxyphenyl)methanimine
306951-94-0 [RN]
4-(1-naphthylmethyl)-N-(2,3,4-trimethoxybenzylidene)-1-piperazinamine
4-(naphthalen-1-ylmethyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylidene]piperazin-1-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 63.78
    ACD/KOC (pH 5.5): 405.69
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 370.77
    ACD/KOC (pH 7.4): 2358.52
    Polar Surface Area: 47 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 363.9±7.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1.969
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7354 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.588E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.8283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8429  (months      )
   Biowin4 (Primary Survey Model) :   3.1858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0536
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2566
 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):  4.83E-007 Pa (3.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.5239 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.508 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.505E+006
      Log Koc:  6.813 

 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 = 2.068 (BCF = 117.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.054E+011  hours   (2.939E+010 days)
    Half-Life from Model Lake : 7.695E+012  hours   (3.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       3.02e-006       0.684        1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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