ChemSpider 2D Image | (S)-Adamantan-1-yl(phenyl)methanaminium | C17H24N

(S)-Adamantan-1-yl(phenyl)methanaminium

  • Molecular FormulaC17H24N
  • Average mass242.379 Da
  • Monoisotopic mass242.190323 Da
  • ChemSpider ID5537006

  • Charge - Charge

    defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(S)-Adamantan-1-yl(phenyl)methanaminium [ACD/IUPAC Name]
(S)-Adamantan-1-yl(phenyl)methanaminium [German] [ACD/IUPAC Name]
(S)-Adamantan-1-yl(phényl)méthanaminium [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-methanaminium, α-phenyl-, (αS)- [ACD/Index Name]

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

ZINC04343198 [DBID]

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

Density:
Boiling Point: 355.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 147.3±9.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 10.02
ACD/KOC (pH 7.4): 56.38
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  34.71
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.529E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -4.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7306
   Biowin2 (Non-Linear Model)     :   0.6829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1485
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 8.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.000239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1261 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.42E+005
      Log Koc:  5.152 

 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 = 2.806 (BCF = 640.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1022  hours   (42.6 days)
    Half-Life from Model Lake : 1.128E+004  hours   (470.2 days)

 Removal In Wastewater Treatment:
    Total removal:              58.65  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.142           3.82         1000       
   Water     14.9            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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