ChemSpider 2D Image | 1-(2,3-Dimethyltricyclo[2.2.1.0~2,6~]hept-3-yl)methanamine | C10H17N

1-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)methanamine

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID166760

More details:

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

1-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)methanamine [ACD/IUPAC Name]
1-(2,3-Diméthyltricyclo[2.2.1.02,6]hept-3-yl)méthanamine [French] [ACD/IUPAC Name]
Tricyclo(2.2.1.0(2,6))heptane-3-methanamine, 2,3-dimethyl-
Tricyclo[2.2.1.02,6]heptane-3-methanamine, 2,3-dimethyl- [ACD/Index Name]
76740-71-1 [RN]
7-Methylamino-1,7-dimethyltricyclo(2,2,1,0)heptane
Aminotricycline

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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 58.1±13.3 °C
Index of Refraction: 1.549
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 26 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 144.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.453  (Modified Grain method)
    Subcooled liquid VP: 0.475 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):  4087
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  650.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-006  atm-m3/mole
   Group Method:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4615
   Biowin2 (Non-Linear Model)     :   0.1861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5577
   Biowin6 (MITI Non-Linear Model):   0.3155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0901
 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):  63.3 Pa (0.475 mm Hg)
  Log Koa (Koawin est  ): 6.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-008 
       Octanol/air (Koa) model:  3.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-006 
       Mackay model           :  3.79E-006 
       Octanol/air (Koa) model:  2.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0562 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1714
      Log Koc:  3.234 

 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 = 1.348 (BCF = 22.27)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1378  hours   (57.42 days)
    Half-Life from Model Lake : 1.514E+004  hours   (630.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           7.32         1000       
   Water     21.3            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 995 hr

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