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Search term: MF = 'C_{27}H_{47}NO_{2}'
ChemSpider 2D Image | (3,4-Dimethoxy-benzylidene)-octadecyl-amine | C27H47NO2

(3,4-Dimethoxy-benzylidene)-octadecyl-amine

  • Molecular FormulaC27H47NO2
  • Average mass417.668 Da
  • Monoisotopic mass417.360687 Da
  • ChemSpider ID2349809

  • Double-bond stereo - Double-bond stereo

More details:

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

(3,4-Dimethoxy-benzylidene)-octadecyl-amine
(E)-1-(3,4-Dimethoxyphenyl)-N-octadecylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-octadecylmethanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-octadécylméthanimine [French] [ACD/IUPAC Name]
1-Octadecanamine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]- [ACD/Index Name]
N-[(E)-(3,4-Dimethoxyphenyl)methylene]octadecan-1-amine
4-((1E)-2-azaicos-1-enyl)-1,2-dimethoxybenzene
N-[(E)-(3,4-dimethoxyphenyl)methylidene]octadecan-1-amine

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

A0935/0043778 [DBID]
BAS 00165476 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 513.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 211.4±19.9 °C
Index of Refraction: 1.484
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.79
ACD/LogD (pH 5.5): 9.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2631770.50
ACD/LogD (pH 7.4): 10.20
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8363105.50
Polar Surface Area: 31 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 31.9±7.0 dyne/cm
Molar Volume: 453.6±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) =  9.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 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):  1.251e-005
       log Kow used: 9.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1768e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.69  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9209
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7162
   Biowin6 (MITI Non-Linear Model):   0.7494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8243
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3905 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.634E+007
      Log Koc:  7.213 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.166  hours
    Half-Life from Model Lake :      271.4  hours   (11.31 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0453          3.6          1000       
   Water     1.86            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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