Found 2009 results

Search term: C18H16Cl2N2O2 (Found by molecular formula)
ChemSpider 2D Image | 3-[(4-Chlorobenzyl)amino]-1-(3-chloro-4-methylphenyl)-2,5-pyrrolidinedione | C18H16Cl2N2O2

3-[(4-Chlorobenzyl)amino]-1-(3-chloro-4-methylphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC18H16Cl2N2O2
  • Average mass363.238 Da
  • Monoisotopic mass362.058868 Da
  • ChemSpider ID2152466

More details:

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

2,5-Pyrrolidinedione, 1-(3-chloro-4-methylphenyl)-3-[[(4-chlorophenyl)methyl]amino]- [ACD/Index Name]
3-[(4-Chlorbenzyl)amino]-1-(3-chlor-4-methylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-1-(3-chloro-4-methylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-1-(3-chloro-4-méthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(4-chlorobenzyl)amino]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
(3R)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)methylamino]pyrrolidine-2,5-dione
(3R)-3-[(4-chlorobenzyl)amino]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)methylamino]pyrrolidine-2,5-dione
3-(4-Chloro-benzylamino)-1-(3-chloro-4-methyl-phenyl)-pyrrolidine-2,5-dione
472980-51-1 [RN]
More...

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

AJ-292/13607128 [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: 602.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.1±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 94.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.15
    ACD/KOC (pH 5.5): 1185.37
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.04
    ACD/KOC (pH 7.4): 1226.71
    Polar Surface Area: 49 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 259.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  13.47
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4183
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9328  (months      )
   Biowin4 (Primary Survey Model) :   2.9677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2474
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9189
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 11.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  0.218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7237 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+004
      Log Koc:  4.065 

 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 = 1.628 (BCF = 42.5)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+007  hours   (1.614E+006 days)
    Half-Life from Model Lake : 4.227E+008  hours   (1.761E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0395          2.14         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.366           1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement