Found 5 results

Search term: MF = 'C_{19}H_{19}Cl_{3}N_{2}O_{6}'
ChemSpider 2D Image | 5-Butyl-1-(carboxymethyl)-4,6-dioxo-3-(2,3,5-trichlorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid | C19H19Cl3N2O6

5-Butyl-1-(carboxymethyl)-4,6-dioxo-3-(2,3,5-trichlorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

  • Molecular FormulaC19H19Cl3N2O6
  • Average mass477.723 Da
  • Monoisotopic mass476.030884 Da
  • ChemSpider ID2955058

More details:

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

5-Butyl-1-(carboxymethyl)-4,6-dioxo-3-(2,3,5-trichlorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid [ACD/IUPAC Name]
5-Butyl-1-(carboxymethyl)-4,6-dioxo-3-(2,3,5-trichlorphenyl)octahydropyrrolo[3,4-c]pyrrol-1-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-butyl-1-(carboxyméthyl)-4,6-dioxo-3-(2,3,5-trichlorophényl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-1-acetic acid, 5-butyl-1-carboxyoctahydro-4,6-dioxo-3-(2,3,5-trichlorophenyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 690.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 316.5±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-018  (Modified Grain method)
    Subcooled liquid VP: 1.65E-014 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):  0.9762
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -19.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1966
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0023
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5263
 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):  2.2E-012 Pa (1.65E-014 mm Hg)
  Log Koa (Koawin est  ): 19.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+006 
       Octanol/air (Koa) model:  2.63E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7599 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.215E+004
      Log Koc:  4.345 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+018  hours   (6.44E+016 days)
    Half-Life from Model Lake : 1.686E+019  hours   (7.025E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.87e-006       1.85         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


Advertisement