ChemSpider 2D Image | Pyrrolnitrin | C10H6Cl2N2O2

Pyrrolnitrin

  • Molecular FormulaC10H6Cl2N2O2
  • Average mass257.073 Da
  • Monoisotopic mass255.980637 Da
  • ChemSpider ID13314

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Featured data source



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

1018-71-9 [RN]
1H-Pyrrole, 3-chloro-4- (3-chloro-2-nitrophenyl)-
1H-Pyrrole, 3-chloro-4-(3-chloro-2-nitrophenyl)- [ACD/Index Name]
213-812-7 [EINECS]
2283
3-Chlor-4-(3-chlor-2-nitrophenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
3-Chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole [ACD/IUPAC Name]
3-Chloro-4-(3-chloro-2-nitrophényl)-1H-pyrrole [French] [ACD/IUPAC Name]
5-20-07-00373 [Beilstein]
N0P24B6EDQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009533 [DBID]
AIDS-009533 [DBID]
BRN 1287646 [DBID]
C12491 [DBID]
D01094 [DBID]
FR 005759 [DBID]
NSC 107654 [DBID]
NSC107654 [DBID]
NSC-107654 [DBID]
NSC637277 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. ChEBI CHEBI:32079

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

Density: 1.5±0.1 g/cm3
Boiling Point: 410.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 202.1±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.50
ACD/KOC (pH 5.5): 2354.18
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.50
ACD/KOC (pH 7.4): 2354.18
Polar Surface Area: 62 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 168.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-006  (Modified Grain method)
    MP  (exp database):  124.5 deg C
    Subcooled liquid VP: 1.48E-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):  5.527
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   3.70E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.241E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0447
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0483  (months      )
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1868
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6597
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8356 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+004
      Log Koc:  4.038 

 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 = 2.187 (BCF = 153.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.537E+005  hours   (1.057E+004 days)
    Half-Life from Model Lake : 2.768E+006  hours   (1.153E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0166          7.82         1000       
   Water     9.22            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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