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ChemSpider 2D Image | (E)-N-[4-(Adamantan-1-yl)phenyl]-1-(2,3,4-trimethoxyphenyl)methanimine | C26H31NO3

(E)-N-[4-(Adamantan-1-yl)phenyl]-1-(2,3,4-trimethoxyphenyl)methanimine

  • Molecular FormulaC26H31NO3
  • Average mass405.529 Da
  • Monoisotopic mass405.230408 Da
  • ChemSpider ID5056410
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-[4-(Adamantan-1-yl)phenyl]-1-(2,3,4-trimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(Adamantan-1-yl)phenyl]-1-(2,3,4-trimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(Adamantan-1-yl)phényl]-1-(2,3,4-triméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, 4-tricyclo[3.3.1.13,7]dec-1-yl-N-[(1E)-(2,3,4-trimethoxyphenyl)methylene]- [ACD/Index Name]
N-[4-(1-ADAMANTYL)PHENYL]-1-(2,3,4-TRIMETHOXYPHENYL)METHANIMINE

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

ChemDiv3_012337 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 225.7±22.6 °C
Index of Refraction: 1.614
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12697.10
ACD/KOC (pH 5.5): 29867.39
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13091.26
ACD/KOC (pH 7.4): 30794.59
Polar Surface Area: 40 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 335.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-008 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):  0.01119
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.9065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9165  (months      )
   Biowin4 (Primary Survey Model) :   3.3406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3554
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3440
 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):  9.52E-006 Pa (7.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7373 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.316E+007
      Log Koc:  7.119 

 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 = 4.171 (BCF = 1.484e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+004  hours   (1989 days)
    Half-Life from Model Lake : 5.209E+005  hours   (2.171E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0121          1.15         1000       
   Water     2.19            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.24e+003 hr




                    

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