ChemSpider 2D Image | CMV423 | C14H14ClN3O

CMV423

  • Molecular FormulaC14H14ClN3O
  • Average mass275.733 Da
  • Monoisotopic mass275.082550 Da
  • ChemSpider ID428515

More details:






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

1-Indolizinecarboxamide, 2-chloro-5,6,7,8-tetrahydro-3-(3-pyridinyl)- [ACD/Index Name]
2-Chlor-3-(3-pyridinyl)-5,6,7,8-tetrahydro-1-indolizincarboxamid [German] [ACD/IUPAC Name]
2-Chloro-3-(3-pyridinyl)-5,6,7,8-tetrahydro-1-indolizinecarboxamide [ACD/IUPAC Name]
2-Chloro-3-(3-pyridinyl)-5,6,7,8-tétrahydro-1-indolizinecarboxamide [French] [ACD/IUPAC Name]
2-chloro-3-pyridine-3-yl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CMV423 [Wiki]
186829-19-6 [RN]
1-Indolizinecarboxamide,2-chloro-5,6,7,8-tetrahydro-3-(3-pyridinyl)-
2-chloro-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carboxamide
2-Chloro-3-pyridine-3-yl-5,6,7,8-tetrahydroindolizine 1-carboxamide
More...

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

AIDS112076 [DBID]
AIDS-112076 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 425.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.698
Molar Refractivity: 73.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.16
ACD/KOC (pH 5.5): 364.07
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.70
ACD/KOC (pH 7.4): 384.65
Polar Surface Area: 61 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 191.3±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  67.74
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2873.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5441
   Biowin2 (Non-Linear Model)     :   0.2155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0275
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3565
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9815 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.062E+004
      Log Koc:  4.314 

 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 = 1.462 (BCF = 29)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+011  hours   (7.974E+009 days)
    Half-Life from Model Lake : 2.088E+012  hours   (8.699E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.66e-007       1.92         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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