ChemSpider 2D Image | tramazoline | C13H17N3

tramazoline

  • Molecular FormulaC13H17N3
  • Average mass215.294 Da
  • Monoisotopic mass215.142242 Da
  • ChemSpider ID5323

More details:



Featured data source



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

1082-57-1 [RN]
1831
1H-Imidazol-2-amine, 4,5-dihydro-N-(5,6,7,8-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
214-105-6 [EINECS]
N-(5,6,7,8-Tétrahydro-1-naphtalényl)-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
N-(5,6,7,8-Tetrahydro-1-naphthalenyl)-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(5,6,7,8-Tetrahydro-1-naphthalinyl)-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-(5,6,7,8-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine
SLE31693IV
Towk [Trade name]
More...

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

KB 227 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 353.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.3±30.7 °C
Index of Refraction: 1.674
Molar Refractivity: 64.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 17.69
Polar Surface Area: 36 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 170.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 3.24E-006 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):  1054
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42600 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.4879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2086
   Biowin6 (MITI Non-Linear Model):   0.1011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1046
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 9.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.0944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.9933 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.417 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+004
      Log Koc:  4.128 

 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 = 0.688 (BCF = 4.871)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+006  hours   (1.23E+005 days)
    Half-Life from Model Lake : 3.221E+007  hours   (1.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00341         0.411        1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form