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Search term: 923130-57-8 (Found by synonym)
ChemSpider 2D Image | 1-[4-(Chloroacetyl)-1-piperazinyl]cyclohexanecarbonitrile | C13H20ClN3O

1-[4-(Chloroacetyl)-1-piperazinyl]cyclohexanecarbonitrile

  • Molecular FormulaC13H20ClN3O
  • Average mass269.770 Da
  • Monoisotopic mass269.129486 Da
  • ChemSpider ID10824950

More details:

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

1-[4-(2-Chloroacétyl)-1-pipérazinyl]cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
1-[4-(Chloracetyl)-1-piperazinyl]cyclohexancarbonitril [German] [ACD/IUPAC Name]
1-[4-(Chloroacetyl)-1-piperazinyl]cyclohexanecarbonitrile [ACD/IUPAC Name]
1-[4-(chloroacetyl)piperazin-1-yl]cyclohexanecarbonitrile
879362-89-7 [RN]
Cyclohexanecarbonitrile, 1-[4-(2-chloroacetyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-(2-Chloroacetyl)piperazin-1-yl)cyclohexanecarbonitrile
1-?[4-?(2-?chloroacetyl)?-?1-?piperazinyl]?-Cyclohexanecarbonitr?ile
1-[4-(2-chloroacetyl)piperazin-1-yl]cyclohexane-1-carbonitrile
923130-57-8 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.3±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 136.09
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 136.12
Polar Surface Area: 47 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 221.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  396.7
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0856e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.6713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8263  (months      )
   Biowin4 (Primary Survey Model) :   3.0567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2097
 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):  0.000765 Pa (5.74E-006 mm Hg)
  Log Koa (Koawin est  ): 14.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1198 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.3
      Log Koc:  2.405 

 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 = 0.562 (BCF = 3.646)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+011  hours   (9.632E+009 days)
    Half-Life from Model Lake : 2.522E+012  hours   (1.051E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.2e-008        4.83         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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