ChemSpider 2D Image | SR-57227 | C10H14ClN3

SR-57227

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID116402

More details:

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

1-(6-Chlor-2-pyridinyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-(6-Chloro-2-pyridinyl)-4-piperidinamine [ACD/IUPAC Name]
1-(6-Chloro-2-pyridinyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-(6-chloropyridin-2-yl)piperidin-4-amine
4-Piperidinamine, 1-(6-chloro-2-pyridinyl)- [ACD/Index Name]
77145-51-8 [RN]
SR-57227 [Wiki]
SR57227A
1-(3-Chloro-phenyl)-piperidin-4-ylamine
6'-Chloro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-ylamine
More...

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

Lopac-S-1688 [DBID]
NCGC00015931-01 [DBID]
NCGC00025037-01 [DBID]
Tocris-1205 [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: 367.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 176.1±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 42 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 174.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    Subcooled liquid VP: 0.000846 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):  6425
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8846e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2583
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0802  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  0.113 Pa (0.000846 mm Hg)
  Log Koa (Koawin est  ): 9.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00096 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.096 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0531 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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 = 0.906 (BCF = 8.045)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+006  hours   (6.384E+004 days)
    Half-Life from Model Lake : 1.671E+007  hours   (6.964E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00371         2.79         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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