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ChemSpider 2D Image | (1-(((3-Amino-2-pyridinyl)amino)methyl)cyclopentyl)methanol | C12H19N3O

(1-(((3-Amino-2-pyridinyl)amino)methyl)cyclopentyl)methanol

  • Molecular FormulaC12H19N3O
  • Average mass221.299 Da
  • Monoisotopic mass221.152817 Da
  • ChemSpider ID341410

More details:

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

(1-(((3-Amino-2-pyridinyl)amino)methyl)cyclopentyl)methanol
(1-{[(3-Amino-2-pyridinyl)amino]methyl}cyclopentyl)methanol [German] [ACD/IUPAC Name]
(1-{[(3-Amino-2-pyridinyl)amino]methyl}cyclopentyl)methanol [ACD/IUPAC Name]
(1-{[(3-Amino-2-pyridinyl)amino]méthyl}cyclopentyl)méthanol [French] [ACD/IUPAC Name]
Cyclopentanemethanol, 1-[[(3-amino-2-pyridinyl)amino]methyl]- [ACD/Index Name]

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

AIDS147141 [DBID]
AIDS-147141 [DBID]
NCI60_027027 [DBID]
NSC676412 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 216.1±24.6 °C
Index of Refraction: 1.620
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.46
ACD/KOC (pH 7.4): 94.50
Polar Surface Area: 71 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 186.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-008  (Modified Grain method)
    Subcooled liquid VP: 7.67E-007 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):  2083
       log Kow used: 1.42 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.556E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -14.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0051
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.2690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0057
 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):  0.000102 Pa (7.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9280 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.5
      Log Koc:  2.327 

 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 = -0.258 (BCF = 0.5521)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.093E+012  hours   (2.122E+011 days)
    Half-Life from Model Lake : 5.556E+013  hours   (2.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.63e-009       4.94         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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