ChemSpider 2D Image | 1H-Pyrrol-2-amine | C4H6N2

1H-Pyrrol-2-amine

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID4482296

More details:






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

1H-Pyrrol-2-amin [German] [ACD/IUPAC Name]
1H-Pyrrol-2-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrol-2-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-PYRROL-2-YLAMINE
2-Amino-1H-pyrrole
2-Aminopyrrole
42-Aminopyrrole
4458-15-5 [RN]
MFCD08437460 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 259.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 134.2±7.0 °C
Index of Refraction: 1.630
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.52
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 37.97
Polar Surface Area: 42 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 70.0±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.257  (Modified Grain method)
    Subcooled liquid VP: 0.262 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):  1.397e+005
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6148e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4747
   Biowin2 (Non-Linear Model)     :   0.4840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3348
   Biowin6 (MITI Non-Linear Model):   0.3295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  34.9 Pa (0.262 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-008 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.1E-006 
       Mackay model           :  6.87E-006 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+005  hours   (6886 days)
    Half-Life from Model Lake : 1.803E+006  hours   (7.513E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0525          1.28         1000       
   Water     41.1            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 486 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.257  (Modified Grain method)
    Subcooled liquid VP: 0.262 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):  1.397e+005
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6148e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4747
   Biowin2 (Non-Linear Model)     :   0.4840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3348
   Biowin6 (MITI Non-Linear Model):   0.3295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  34.9 Pa (0.262 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-008 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.1E-006 
       Mackay model           :  6.87E-006 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+005  hours   (6886 days)
    Half-Life from Model Lake : 1.803E+006  hours   (7.513E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0525          1.28         1000       
   Water     41.1            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 486 hr




                    

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