ChemSpider 2D Image | 10-(Cyclopropylmethyl)-1,10-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-amine | C15H21N3

10-(Cyclopropylmethyl)-1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-amine

  • Molecular FormulaC15H21N3
  • Average mass243.347 Da
  • Monoisotopic mass243.173553 Da
  • ChemSpider ID117798

More details:

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

(±)-4-(Cyclopropylmethyl)-3,4,5,6-tetrahydro-2H-1,5-methano-1,4-benzodiazocin-9-amine
10-(Cyclopropylmethyl)-1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-amin [German] [ACD/IUPAC Name]
10-(Cyclopropylmethyl)-1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-amine [ACD/IUPAC Name]
10-(Cyclopropylméthyl)-1,10-diazatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-amine [French] [ACD/IUPAC Name]
2H-1,5-Methano-1,4-benzodiazocin-9-amine, 4-(cyclopropylmethyl)-3,4,5,6-tetrahydro- [ACD/Index Name]
2H-1,5-Methano-1,4-benzodiazocin-9-amine, 4-(cyclopropylmethyl)-3,4,5,6-tetrahydro-, (±)-
10-(cyclopropylmethyl)-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
4-(cyclopropylmethyl)-3,4,5,6-tetrahydro-2H-1,5-methano-1,4-benzodiazocin-9-amine
4-Cmmba
4-Cyclopropylmethyl-3,4,5,6-tetrahydro-2H-1,5-methano-benzo[e][1,4]diazocin-9-ylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 435.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 213.8±23.5 °C
Index of Refraction: 1.664
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 103.15
Polar Surface Area: 33 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 198.5±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.17E-005 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):  3052
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1403.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -9.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0421
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9420  (months      )
   Biowin4 (Primary Survey Model) :   2.7437  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1973
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4947
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 12.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.3094 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.831 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7957
      Log Koc:  3.901 

 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 = 1.044 (BCF = 11.06)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.071E+008  hours   (8.629E+006 days)
    Half-Life from Model Lake : 2.259E+009  hours   (9.414E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.86e-005       0.761        1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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