ChemSpider 2D Image | 4-Methoxy-N-[(3Z)-4-(trimethylsilyl)-3-buten-1-yl]aniline | C14H23NOSi

4-Methoxy-N-[(3Z)-4-(trimethylsilyl)-3-buten-1-yl]aniline

  • Molecular FormulaC14H23NOSi
  • Average mass249.424 Da
  • Monoisotopic mass249.154892 Da
  • ChemSpider ID4533428

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methoxy-N-[(3Z)-4-(trimethylsilyl)-3-buten-1-yl]anilin [German] [ACD/IUPAC Name]
4-Methoxy-N-[(3Z)-4-(trimethylsilyl)-3-buten-1-yl]aniline [ACD/IUPAC Name]
4-Méthoxy-N-[(3Z)-4-(triméthylsilyl)-3-butén-1-yl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-methoxy-N-[(3Z)-4-(trimethylsilyl)-3-buten-1-yl]- [ACD/Index Name]

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

NSC617376 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.4±26.5 °C
Index of Refraction: 1.518
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 284.05
ACD/KOC (pH 5.5): 1465.81
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 805.94
ACD/KOC (pH 7.4): 4158.98
Polar Surface Area: 21 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 261.3±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):  313.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000282  (Modified Grain method)
    Subcooled liquid VP: 0.000946 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):  1.723
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.372E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -4.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.4522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0588
 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):  0.126 Pa (0.000946 mm Hg)
  Log Koa (Koawin est  ): 9.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000858 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4107 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.0107 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.206 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2179
      Log Koc:  3.338 

 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 = 3.033 (BCF = 1080)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      598.2  hours   (24.92 days)
    Half-Life from Model Lake :       6658  hours   (277.4 days)

 Removal In Wastewater Treatment:
    Total removal:              72.40  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.081           2.3          1000       
   Water     12.9            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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