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Search term: MF = 'C_{11}H_{10}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 2-(Cyclopropylamino)-2-oxoethyl 5,6-dichloronicotinate | C11H10Cl2N2O3

2-(Cyclopropylamino)-2-oxoethyl 5,6-dichloronicotinate

  • Molecular FormulaC11H10Cl2N2O3
  • Average mass289.115 Da
  • Monoisotopic mass288.006836 Da
  • ChemSpider ID1841938

More details:

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

2-(Cyclopropylamino)-2-oxoethyl 5,6-dichloronicotinate [ACD/IUPAC Name]
2-(Cyclopropylamino)-2-oxoethyl-5,6-dichlornicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 5,6-dichloro-, 2-(cyclopropylamino)-2-oxoethyl ester [ACD/Index Name]
5,6-Dichloronicotinate de 2-(cyclopropylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
(cyclopropylcarbamoyl)methyl 5,6-dichloropyridine-3-carboxylate
473235-33-5 [RN]

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

Enamine_005397 [DBID]
ZINC03350449 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 514.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.7±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 151.97
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.84
ACD/KOC (pH 7.4): 151.97
Polar Surface Area: 68 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 193.6±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-006 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):  505.4
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.5012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0189  (months      )
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0889
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9352 E-12 cm3/molecule-sec
      Half-Life =     1.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.6
      Log Koc:  2.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.606 (BCF = 4.038)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+008  hours   (1.435E+007 days)
    Half-Life from Model Lake : 3.758E+009  hours   (1.566E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.57e-005       37           1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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