ChemSpider 2D Image | 7-Amino-1,3,5-triazaadamantane | C7H14N4

7-Amino-1,3,5-triazaadamantane

  • Molecular FormulaC7H14N4
  • Average mass154.213 Da
  • Monoisotopic mass154.121841 Da
  • ChemSpider ID466624

More details:

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

1,3,5-Triazatricyclo[3.3.1.13,7]decan-7-amin [German] [ACD/IUPAC Name]
1,3,5-Triazatricyclo[3.3.1.13,7]decan-7-amine [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triazatricyclo[3.3.1.13,7]décan-7-amine [French] [ACD/IUPAC Name]
14707-75-6 [RN]
7-Amino-1,3,5-triazaadamantane
(1s,3s,5s)-1,3,5-triazaadamantan-7-amine
[14707-75-6] [RN]
1,3,5-Triazaadamantan-7-amine
1,3,5-Triaza-tricyclo[3.3.1.1(3,7)]dec-7-ylamine
1,3,5-Triazatricyclo[3.3.1.1(3,7)]decan-7-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06502006 [DBID]
MFCD00484222 [DBID]
ZERO/000977 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 227.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 90.3±13.2 °C
Index of Refraction: 1.704
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 37.33
Polar Surface Area: 36 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 112.3±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) =  -3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0145  (Modified Grain method)
    Subcooled liquid VP: 0.0447 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):  1e+006
       log Kow used: -3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.47  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0282
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9063  (months      )
   Biowin4 (Primary Survey Model) :   2.6511  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2181
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2655
 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):  5.96 Pa (0.0447 mm Hg)
  Log Koa (Koawin est  ): 3.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-007 
       Octanol/air (Koa) model:  8.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  6.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.3971 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.573 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.2
      Log Koc:  2.165 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+005  hours   (1.212E+004 days)
    Half-Life from Model Lake : 3.173E+006  hours   (1.322E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0192          0.819        1000       
   Water     51.9            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 954 hr

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