ChemSpider 2D Image | 3-[(2,4-Dichloro-6-methylbenzyl)amino]-4-[(2-methyl-2-butanyl)amino]-3-cyclobutene-1,2-dione | C17H20Cl2N2O2

3-[(2,4-Dichloro-6-methylbenzyl)amino]-4-[(2-methyl-2-butanyl)amino]-3-cyclobutene-1,2-dione

  • Molecular FormulaC17H20Cl2N2O2
  • Average mass355.259 Da
  • Monoisotopic mass354.090179 Da
  • ChemSpider ID135823

More details:

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

3-[(2,4-Dichlor-6-methylbenzyl)amino]-4-[(2-methyl-2-butanyl)amino]-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3-[(2,4-Dichloro-6-methylbenzyl)amino]-4-[(2-methyl-2-butanyl)amino]-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3-[(2,4-Dichloro-6-méthylbenzyl)amino]-4-[(2-méthyl-2-butanyl)amino]-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
3-Cyclobutene-1,2-dione, 3-(((2,4-dichloro-6-methylphenyl)methyl)amino)-4-((1,1-dimethylpropyl)amino)-
3-Cyclobutene-1,2-dione, 3-[[(2,4-dichloro-6-methylphenyl)methyl]amino]-4-[(1,1-dimethylpropyl)amino]- [ACD/Index Name]
202520-55-6 [RN]

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

KCO-616 [DBID]
WAY-151616 [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: 471.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 531.46
ACD/KOC (pH 5.5): 3108.05
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 531.47
ACD/KOC (pH 7.4): 3108.15
Polar Surface Area: 58 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 275.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  9.866
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3920
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7628  (months      )
   Biowin4 (Primary Survey Model) :   2.8691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1454
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7308
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 15.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  540 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3927 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2478
      Log Koc:  3.394 

 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 = 2.703 (BCF = 504.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.766E+009  hours   (1.569E+008 days)
    Half-Life from Model Lake : 4.109E+010  hours   (1.712E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       5.25e-006       1.76         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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