ChemSpider 2D Image | 4-(Adamantan-1-yl)-2-methylaniline | C17H23N

4-(Adamantan-1-yl)-2-methylaniline

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID3221970

More details:

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

4-(Adamantan-1-yl)-2-methylanilin [German] [ACD/IUPAC Name]
4-(Adamantan-1-yl)-2-methylaniline [ACD/IUPAC Name]
4-(Adamantan-1-yl)-2-méthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-methyl-4-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[4-(1-adamantyl)-2-methylphenyl]amine
22947-40-6 [RN]
4-(1-adamantyl)-2-methylaniline
4-Adamantan-1-yl-2-methyl-phenylamine
MFCD01838207

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

ZINC03897081 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 375.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 188.9±17.4 °C
Index of Refraction: 1.614
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1294.49
ACD/KOC (pH 5.5): 5669.51
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1467.49
ACD/KOC (pH 7.4): 6427.20
Polar Surface Area: 26 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 216.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  0.8885
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-006  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -3.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2438  (months      )
   Biowin4 (Primary Survey Model) :   3.1691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1258
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0358
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 9.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.000409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.0317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.7515 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.773E+004
      Log Koc:  4.443 

 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 = 3.333 (BCF = 2152)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8503  hours   (354.3 days)
    Half-Life from Model Lake : 9.289E+004  hours   (3870 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0255          1.44         1000       
   Water     7.1             1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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