ChemSpider 2D Image | ABT-202 | C9H13N3

ABT-202

  • Molecular FormulaC9H13N3
  • Average mass163.220 Da
  • Monoisotopic mass163.110947 Da
  • ChemSpider ID16397614

More details:






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

1-(3-Pyridinyl)-3-pyrrolidinamin [German] [ACD/IUPAC Name]
1-(3-Pyridinyl)-3-pyrrolidinamine [ACD/IUPAC Name]
1-(3-Pyridinyl)-3-pyrrolidinamine [French] [ACD/IUPAC Name]
3-Pyrrolidinamine, 1-(3-pyridinyl)- [ACD/Index Name]
ABT-202
1-(pyridin-3-yl)pyrrolidin-3-amine
1258641-38-1 [RN]
309958-77-8 [RN]
309958-80-3 [RN]
309959-34-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RJ89CX560B [DBID]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 302.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±0.0 kJ/mol
Flash Point: 136.9±0.0 °C
Index of Refraction: 1.578
Molar Refractivity: 48.1±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 42 Å2
Polarizability: 19.1±0.0 10-24cm3
Surface Tension: 49.5±0.0 dyne/cm
Molar Volume: 144.8±0.0 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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00209  (Modified Grain method)
    Subcooled liquid VP: 0.00714 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):  3.681e+005
       log Kow used: 0.31 (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 :   8.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -9.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4638
   Biowin2 (Non-Linear Model)     :   0.1130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2460
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1227
 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):  0.952 Pa (0.00714 mm Hg)
  Log Koa (Koawin est  ): 9.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.0986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8591 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.9
      Log Koc:  2.590 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.348E+007  hours   (3.478E+006 days)
    Half-Life from Model Lake : 9.107E+008  hours   (3.795E+007 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       0.000123        3.18         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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