ChemSpider 2D Image | 3,5-bis(pyrrolidine-1-carbonyl)aniline | C16H21N3O2

3,5-bis(pyrrolidine-1-carbonyl)aniline

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID740884

More details:

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

(5-Amino-1,3-phenylen)bis(1-pyrrolidinylmethanon) [German] [ACD/IUPAC Name]
(5-Amino-1,3-phenylene)bis(1-pyrrolidinylmethanone) [ACD/IUPAC Name]
(5-Amino-1,3-phénylène)bis(1-pyrrolidinylméthanone) [French] [ACD/IUPAC Name]
(5-Amino-1,3-phenylene)bis(pyrrolidin-1-ylmethanone)
3,5-bis(1-pyrrolidinylcarbonyl)phenylamine
3,5-bis(pyrrolidine-1-carbonyl)aniline
85236-70-0 [RN]
Methanone, 1,1'-(5-amino-1,3-phenylene)bis[1-(1-pyrrolidinyl)- [ACD/Index Name]
(5-aminobenzene-1,3-diyl)bis(pyrrolidin-1-ylmethanone)
[3,5-bis(pyrrolidin-1-ylcarbonyl)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066343 [DBID]
SDCCGMLS-0037799.P002 [DBID]
SMR000081226 [DBID]
ZINC00381992 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 555.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.57
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.62
    Polar Surface Area: 67 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 226.4±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  405.4
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1353
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8239
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8004 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.5
      Log Koc:  2.345 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+011  hours   (5.784E+009 days)
    Half-Life from Model Lake : 1.514E+012  hours   (6.31E+010 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       8.07e-007       3.96         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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