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ChemSpider 2D Image | 1-Benzyl-3-chloro-4-(4-ethyl-piperazin-1-yl)-pyrrole-2,5-dione | C17H20ClN3O2

1-Benzyl-3-chloro-4-(4-ethyl-piperazin-1-yl)-pyrrole-2,5-dione

  • Molecular FormulaC17H20ClN3O2
  • Average mass333.813 Da
  • Monoisotopic mass333.124420 Da
  • ChemSpider ID641303

More details:

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

1-Benzyl-3-chlor-4-(4-ethyl-1-piperazinyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Benzyl-3-chloro-4-(4-ethyl-1-piperazinyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Benzyl-3-chloro-4-(4-éthyl-1-pipérazinyl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-Benzyl-3-chloro-4-(4-ethyl-piperazin-1-yl)-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 3-chloro-4-(4-ethyl-1-piperazinyl)-1-(phenylmethyl)- [ACD/Index Name]

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

BAS 08759784 [DBID]
MLS000122706 [DBID]
SMR000120164 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 439.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.6±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 11.78
ACD/KOC (pH 7.4): 147.21
Polar Surface Area: 44 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 250.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-011  (Modified Grain method)
    Subcooled liquid VP: 8.84E-009 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):  72.62
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84456 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1948
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8007  (months      )
   Biowin4 (Primary Survey Model) :   2.6944  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3354
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1282
 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):  1.18E-006 Pa (8.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9619 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.098E+004
      Log Koc:  4.041 

 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 = 1.129 (BCF = 13.45)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+011  hours   (6.921E+009 days)
    Half-Life from Model Lake : 1.812E+012  hours   (7.55E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.73e-006       1.23         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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