ChemSpider 2D Image | 1-(3-Aminophenyl)-2-pyrrolidinone | C10H12N2O

1-(3-Aminophenyl)-2-pyrrolidinone

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID595818

More details:

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

1-(3-Aminophenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3-Aminophenyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-Aminophényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-aminophenyl)pyrrolidin-2-one
1-(3-Amino-phenyl)-pyrrolidin-2-one
2-Pyrrolidinone, 1-(3-aminophenyl)- [ACD/Index Name]
31992-43-5 [RN]
[31992-43-5] [RN]
AC1LECGF
ACMC-1AEGQ
More...

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

MFCD00468694 [DBID]
BAS 03320312 [DBID]
CCRIS 4693 [DBID]
ZERO/005407 [DBID]
ZINC00050246 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 464.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.7±24.0 °C
Index of Refraction: 1.631
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 51.23
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 53.85
Polar Surface Area: 46 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 142.7±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  2.676e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.665E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.7843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.1529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7514
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 9.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.000562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4334 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176
      Log Koc:  2.245 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+007  hours   (1.236E+006 days)
    Half-Life from Model Lake : 3.236E+008  hours   (1.348E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000361        1.24         1000       
   Water     44.9            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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