ChemSpider 2D Image | 1-(2-Propyn-1-ylcarbamoyl)-1,2,3,4,5-cyclopentanepentayl | C9H8NO

1-(2-Propyn-1-ylcarbamoyl)-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC9H8NO
  • Average mass146.166 Da
  • Monoisotopic mass146.060593 Da
  • ChemSpider ID9732820

More details:

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

1-(2-Propin-1-ylcarbamoyl)-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]
1-(2-Propyn-1-ylcarbamoyl)-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-(2-Propyn-1-ylcarbamoyl)-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1,2,3,4,5-Cyclopentanepentayl, 1-[(2-propyn-1-ylamino)carbonyl]- [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  5897
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8350  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5297
   Biowin6 (MITI Non-Linear Model):   0.5726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1464
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 7.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  1.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2818 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.9
      Log Koc:  2.529 

 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 = 0.296 (BCF = 1.975)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.809E+004  hours   (4087 days)
    Half-Life from Model Lake :  1.07E+006  hours   (4.459E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.14            10.1         1000       
   Water     32.8            360          1000       
   Soil      67              720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 584 hr

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