ChemSpider 2D Image | 3,5-Dichloro-1H-pyrrole-2,4-dicarbaldehyde | C6H3Cl2NO2

3,5-Dichloro-1H-pyrrole-2,4-dicarbaldehyde

  • Molecular FormulaC6H3Cl2NO2
  • Average mass191.999 Da
  • Monoisotopic mass190.954086 Da
  • ChemSpider ID1217955

More details:






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

1H-Pyrrole-2,4-dicarboxaldehyde, 3,5-dichloro- [ACD/Index Name]
3,5-Dichlor-1H-pyrrol-2,4-dicarbaldehyd [German] [ACD/IUPAC Name]
3,5-Dichloro-1H-pyrrole-2,4-dicarbaldehyde [ACD/IUPAC Name]
3,5-Dichloro-1H-pyrrole-2,4-dicarbaldéhyde [French] [ACD/IUPAC Name]
MFCD00172616 [MDL number]

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

ZINC01388465 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 343.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.2±27.9 °C
Index of Refraction: 1.691
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.77
ACD/KOC (pH 5.5): 294.68
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.77
ACD/KOC (pH 7.4): 294.63
Polar Surface Area: 50 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 115.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    Subcooled liquid VP: 0.000863 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):  2057
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4875.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9761
   Biowin6 (MITI Non-Linear Model):   0.8841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2767
 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):  0.115 Pa (0.000863 mm Hg)
  Log Koa (Koawin est  ): 10.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  0.00771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000941 
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5297 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.534 (BCF = 3.417)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+007  hours   (1.09E+006 days)
    Half-Life from Model Lake : 2.855E+008  hours   (1.19E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000344        6.84         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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