ChemSpider 2D Image | Aminopyrrolnitrin | C10H8Cl2N2

Aminopyrrolnitrin

  • Molecular FormulaC10H8Cl2N2
  • Average mass227.090 Da
  • Monoisotopic mass226.006454 Da
  • ChemSpider ID141586

More details:






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

16386-65-5 [RN]
2-Chlor-6-(4-chlor-1H-pyrrol-3-yl)anilin [German] [ACD/IUPAC Name]
2-Chloro-6-(4-chloro-1H-pyrrol-3-yl)aniline [ACD/IUPAC Name]
2-Chloro-6-(4-chloro-1H-pyrrol-3-yl)aniline [French] [ACD/IUPAC Name]
2-Chloro-6-(4-chloro-1H-pyrrol-3-yl)benzenamine
2-Chloro-6-(4-chloro-1H-pyrrol-3-yl)phenylamine
3-chloro-4-(2-amino-3-chlorophenyl)pyrrole
Aminopyrrolnitrin
Benzenamine, 2-chloro-6-(4-chloro-1H-pyrrol-3-yl)- [ACD/Index Name]
2002-94-0 [RN]
More...

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

AIDS136156 [DBID]
AIDS-136156 [DBID]
NSC637280 [DBID]
WB 2838 [DBID]
WB-2838 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 375.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.0±27.9 °C
Index of Refraction: 1.668
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.94
ACD/KOC (pH 5.5): 1391.46
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.98
ACD/KOC (pH 7.4): 1391.79
Polar Surface Area: 42 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 159.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  84.01
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   1.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.718E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0408
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.0810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7234
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.0455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4968 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2559
      Log Koc:  3.408 

 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 = 1.621 (BCF = 41.82)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.875E+006  hours   (2.031E+005 days)
    Half-Life from Model Lake : 5.318E+007  hours   (2.216E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00094         3.75         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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