ChemSpider 2D Image | 6-tert-butyl-4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione | C11H11ClN2O2

6-tert-butyl-4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

  • Molecular FormulaC11H11ClN2O2
  • Average mass238.670 Da
  • Monoisotopic mass238.050903 Da
  • ChemSpider ID2062044

More details:

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

1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione, 4-chloro-6-(1,1-dimethylethyl)- [ACD/Index Name]
227459-20-3 [RN]
4-Chlor-6-(2-methyl-2-propanyl)-1H-pyrrolo[3,4-c]pyridin-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-Chloro-6-(2-methyl-2-propanyl)-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione [ACD/IUPAC Name]
4-Chloro-6-(2-méthyl-2-propanyl)-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6-tert-butyl-4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
[227459-20-3] [RN]
6-(Tert-butyl)-4-chloro-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione
6-(tert-butyl)-4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
6-(tert-butyl)-4-chloro-2H-azolidino[3,4-c]pyridine-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00162987 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.61
ACD/KOC (pH 5.5): 175.27
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 90.15
Polar Surface Area: 59 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 179.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-010  (Modified Grain method)
    Subcooled liquid VP: 7.19E-008 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):  145.1
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1130
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0388  (months      )
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0518
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4065
 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):  9.59E-006 Pa (7.19E-008 mm Hg)
  Log Koa (Koawin est  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2222 E-12 cm3/molecule-sec
      Half-Life =     1.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.9
      Log Koc:  2.107 

 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 = 1.351 (BCF = 22.43)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.584E+005  hours   (2.326E+004 days)
    Half-Life from Model Lake : 6.091E+006  hours   (2.538E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.104           41.3         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.161           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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