ChemSpider 2D Image | 1,4-Phenylenebis(1-pyrrolidinylmethanone) | C16H20N2O2

1,4-Phenylenebis(1-pyrrolidinylmethanone)

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID513911

More details:

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

[4-(Pyrrolidine-1-carbonyl)-phenyl]-pyrrolidin-1-yl-methanone
1,4-Phenylenbis(1-pyrrolidinylmethanon) [German] [ACD/IUPAC Name]
1,4-Phenylenebis(1-pyrrolidinylmethanone) [ACD/IUPAC Name]
1,4-Phénylènebis(1-pyrrolidinylméthanone) [French] [ACD/IUPAC Name]
1,4-Phenylenebis(pyrrolidin-1-ylmethanone)
1-[4-(1-Pyrrolidinylcarbonyl)benzoyl]pyrrolidine
1-[4-(PYRROLIDINE-1-CARBONYL)BENZOYL]PYRROLIDINE
1-pyrrolidinyl[4-(1-pyrrolidinylcarbonyl)phenyl]methanone
Methanone, 1,1'-(1,4-phenylene)bis[1-(1-pyrrolidinyl)- [ACD/Index Name]
[4-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40200470 [DBID]
BAS 00192441 [DBID]
Maybridge2_000342 [DBID]
ZINC00142106 [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: 484.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.0±16.4 °C
Index of Refraction: 1.604
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.28
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.28
Polar Surface Area: 41 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 224.2±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  1662
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0382
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.2329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6415
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4246 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.5
      Log Koc:  2.913 

 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 = 0.227 (BCF = 1.685)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.783E+007  hours   (1.993E+006 days)
    Half-Life from Model Lake : 5.218E+008  hours   (2.174E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000392        5.53         1000       
   Water     38.1            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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