ChemSpider 2D Image | 3,5-Dichloro-1-phenyl-1H-pyrrole-2,4-dicarbaldehyde | C12H7Cl2NO2

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

  • Molecular FormulaC12H7Cl2NO2
  • Average mass268.095 Da
  • Monoisotopic mass266.985382 Da
  • ChemSpider ID716728

More details:






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

1H-Pyrrole-2,4-dicarboxaldehyde, 3,5-dichloro-1-phenyl- [ACD/Index Name]
3,5-Dichlor-1-phenyl-1H-pyrrol-2,4-dicarbaldehyd [German] [ACD/IUPAC Name]
3,5-Dichloro-1-phenyl-1H-pyrrole-2,4-dicarbaldehyde [ACD/IUPAC Name]
3,5-Dichloro-1-phényl-1H-pyrrole-2,4-dicarbaldéhyde [French] [ACD/IUPAC Name]
3,5-dichloro-1-phenylpyrrole-2,4-dicarbaldehyde
497058-01-2 [RN]
AC1LGFAC
AG-B-92461
AGN-PC-0JWJOA
CTK7H8093
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-638/15166004 [DBID]
ZINC00336642 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.0±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.89
ACD/KOC (pH 5.5): 1532.43
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.89
ACD/KOC (pH 7.4): 1532.43
Polar Surface Area: 39 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 192.8±7.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-005 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):  24.99
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9524
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7908
   Biowin6 (MITI Non-Linear Model):   0.6072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0177
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 14.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3072 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.2
      Log Koc:  2.585 

 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 = 1.892 (BCF = 77.98)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.484E+009  hours   (3.535E+008 days)
    Half-Life from Model Lake : 9.255E+010  hours   (3.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       8.93e-007       6.53         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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