ChemSpider 2D Image | N-[4-(1-Pyrrolidinylcarbonyl)phenyl]butanamide | C15H20N2O2

N-[4-(1-Pyrrolidinylcarbonyl)phenyl]butanamide

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID847447

More details:






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

Butanamide, N-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
N-[4-(1-Pyrrolidinylcarbonyl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[4-(1-Pyrrolidinylcarbonyl)phenyl]butanamide [ACD/IUPAC Name]
N-[4-(1-Pyrrolidinylcarbonyl)phényl]butanamide [French] [ACD/IUPAC Name]
702649-41-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD05660111
N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]butanamide
N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
N-[4-(Pyrrolidine-1-carbonyl)-phenyl]-butyramide
More...

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

MLS000064160 [DBID]
SMR000076078 [DBID]
ZINC00620598 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.0±24.0 °C
Index of Refraction: 1.590
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.32
ACD/KOC (pH 5.5): 185.02
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.32
ACD/KOC (pH 7.4): 185.02
Polar Surface Area: 49 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 222.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-009  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  750.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0439
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4019
   Biowin6 (MITI Non-Linear Model):   0.2863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1890
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 10.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.47 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8280 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.1
      Log Koc:  2.480 

 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 = 0.599 (BCF = 3.973)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+007  hours   (1.485E+006 days)
    Half-Life from Model Lake : 3.889E+008  hours   (1.62E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000906        6.61         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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