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ChemSpider 2D Image | MFCD00128739 | C11H11ClN2O2

MFCD00128739

  • Molecular FormulaC11H11ClN2O2
  • Average mass238.670 Da
  • Monoisotopic mass238.050903 Da
  • ChemSpider ID127385

More details:

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

1-((3-CHLOROANILINO)METHYL)-2,5-PYRROLIDINEDIONE
1-((3-CHLORO-PHENYLAMINO)-METHYL)-PYRROLIDINE-2,5-DIONE
1-[(3-chloroanilino)methyl]-2,5-pyrrolidinedione
1-{[(3-Chlorophenyl)amino]methyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(3-Chlorophényl)amino]méthyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-{[(3-Chlorphenyl)amino]methyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[(3-chlorophenyl)amino]methyl]- [ACD/Index Name]
MFCD00128739
Succinimide, N-(m-chloroanilinomethyl)-
Succinimide, N-(m-chloroanilinomethyl)-,
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_013705 [DBID]
ChemDiv3_000570 [DBID]
ZINC00231922 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.6±23.2 °C
    Index of Refraction: 1.639
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.21
    ACD/KOC (pH 5.5): 128.59
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.21
    ACD/KOC (pH 7.4): 128.61
    Polar Surface Area: 49 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 169.6±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  5713
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2177
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4398
 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):  0.000133 Pa (9.98E-007 mm Hg)
  Log Koa (Koawin est  ): 8.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  5.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.00408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1185 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+006  hours   (5.093E+004 days)
    Half-Life from Model Lake : 1.333E+007  hours   (5.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0188          3.05         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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