ChemSpider 2D Image | 3,5-Dimethyl-1-adamantanaminium | C12H22N

3,5-Dimethyl-1-adamantanaminium

  • Molecular FormulaC12H22N
  • Average mass180.309 Da
  • Monoisotopic mass180.174683 Da
  • ChemSpider ID21240239

  • Charge - Charge

More details:

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

3,5-Dimethyl-1-adamantanaminium [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-adamantanaminium [ACD/IUPAC Name]
3,5-Diméthyl-1-adamantanaminium [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-1-amine, 3,5-dimethyl-, conjugate acid [ACD/Index Name]

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

Density:
Boiling Point: 239.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 92.3±9.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
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) =  3.34
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    MP  (exp database):  258 deg C
    Subcooled liquid VP: 0.0667 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):  893.5
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  380.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2642
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.1720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5465
   Biowin6 (MITI Non-Linear Model):   0.3990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8291
 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):  8.89 Pa (0.0667 mm Hg)
  Log Koa (Koawin est  ): 6.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-007 
       Octanol/air (Koa) model:  7.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  6.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4229 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.4
      Log Koc:  2.942 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       54.7  hours   (2.279 days)
    Half-Life from Model Lake :        709  hours   (29.54 days)

 Removal In Wastewater Treatment:
    Total removal:               9.63  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.73  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.242           7.68         1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.706           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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