ChemSpider 2D Image | 4-(Aminomethyl)-5-[3-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl)propyl]-2-methyl-3-pyridinol | C20H33N5O

4-(Aminomethyl)-5-[3-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undec-3-yl)propyl]-2-methyl-3-pyridinol

  • Molecular FormulaC20H33N5O
  • Average mass359.509 Da
  • Monoisotopic mass359.268524 Da
  • ChemSpider ID116787

More details:

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

3-Pyridinol, 4-(aminomethyl)-5-(3-(dihydro-5,8-dimethyl-1H,4H-3a,6a-(methaniminomethano)pyrrolo(3,4-c)pyrrol-2(3H)-yl)propyl)-2-methyl-
3-Pyridinol, 4-(aminomethyl)-5-[3-[dihydro-5,8-dimethyl-1H,4H-3a,6a-(methanoiminomethano)pyrrolo[3,4-c]pyrrol-2(3H)-yl]propyl]-2-methyl- [ACD/Index Name]
4-(Aminomethyl)-5-[3-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undec-3-yl)propyl]-2-methyl-3-pyridinol [ACD/IUPAC Name]
4-(Aminomethyl)-5-[3-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undec-3-yl)propyl]-2-methyl-3-pyridinol [German] [ACD/IUPAC Name]
4-(Aminométhyl)-5-[3-(7,10-diméthyl-3,7,10-triazatricyclo[3.3.3.01,5]undéc-3-yl)propyl]-2-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
4-(Aminomethyl)-5-[3-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undec-3-yl)propyl]-2-methylpyridin-3-ol
139392-04-4 [RN]
3,7-dimethyl-10-(3-(4-aminomethyl-5-hydroxy-6-methyl-3-pyridyl)propyl)-3,7,10-triazatricyclo(3.3.3.0
3,7-dimethyl-10-(3-(4-aminomethyl-5-hydroxy-6-methyl-3-pyridyl)propyl)-3,7,10-triazatricyclo(3.3.3.0(1,5))undecane
3,7-DIMETHYL-10-(3-(4-AMINOMETHYL-5-HYDROXY-6-METHYL-PYRIDIN-3-YL)PROPYL)-3,7,10-TRIAZATRICYCLO(3.3.3.0[1,5])UNDECANE
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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: 569.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 291.6±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  8.149e+004
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.328e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -21.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0853  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2564
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5814
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 21.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  6.53E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.2336 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.985 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.189E+005
      Log Koc:  5.963 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+020  hours   (7.975E+018 days)
    Half-Life from Model Lake : 2.088E+021  hours   (8.7E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.89e-015       0.833        1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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