ChemSpider 2D Image | Pikamilone | C10H12N2O3

Pikamilone

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID54634

More details:






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

4-[(3-Pyridinylcarbonyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(3-Pyridinylcarbonyl)amino]butansäure [German] [ACD/IUPAC Name]
4-[(pyridin-3-ylcarbonyl)amino]butanoic acid
Acide 4-[(3-pyridinylcarbonyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]- [ACD/Index Name]
Pikamilone
[34562-97-5]
3-[(3-Carboxypropyl)carbamoyl]pyridine
34562-97-5 [RN]
4-((Pyridine-3-carbonyl)-amino)-butyric acid
More...

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

BAS 01153193 [DBID]
EU-0052131 [DBID]
MFCD00186518 [DBID]
ZERO/000614 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.8±24.6 °C
Index of Refraction: 1.552
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 167.1±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-008  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  1184
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -14.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.8517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8353  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5481
   Biowin6 (MITI Non-Linear Model):   0.4611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7923
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3421 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.75
      Log Koc:  1.376 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+013  hours   (4.221E+011 days)
    Half-Life from Model Lake : 1.105E+014  hours   (4.605E+012 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       2.59e-009       19.2         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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