ChemSpider 2D Image | 4-[(Z)-{[1-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-dimethylaniline | C21H30N2

4-[(Z)-{[1-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-dimethylaniline

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID12992486
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(Z)-{[1-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(Z)-{[1-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(Z)-{[1-(Adamantan-1-yl)éthyl]imino}méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-methanamine, N-[(1Z)-[4-(dimethylamino)phenyl]methylene]-α-methyl- [ACD/Index Name]
(Z)-4-(((1-(adamantan-1-yl)ethyl)imino)methyl)-N,N-dimethylaniline
317375-19-2 [RN]
4-[(Z)-1-(1-ADAMANTYL)ETHYLIMINOMETHYL]-N,N-DIMETHYLANILINE
4-[1-(1-adamantyl)ethyliminomethyl]-N,N-dimethylaniline
AC1MZ7U1
AG-690/32513046
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/11364168 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±24.0 °C
Index of Refraction: 1.617
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 175.44
ACD/KOC (pH 5.5): 484.10
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 3943.98
ACD/KOC (pH 7.4): 10882.46
Polar Surface Area: 16 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 274.8±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.66E-005 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):  0.1068
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.875E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -3.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2105
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0461  (months      )
   Biowin4 (Primary Survey Model) :   2.9583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0994
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9279
 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):  0.00355 Pa (2.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000846 
       Octanol/air (Koa) model:  0.000354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0296 
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.0275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3316 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.933E+005
      Log Koc:  5.467 

 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 = 3.808 (BCF = 6420)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.77  hours   (3.657 days)
    Half-Life from Model Lake :       1105  hours   (46.05 days)

 Removal In Wastewater Treatment:
    Total removal:              91.40  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.62  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       0.016           1.13         1000       
   Water     3.56            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 3.45e+003 hr




                    

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