ChemSpider 2D Image | 5-[(Dimethylamino)methyl]-1,3-cyclopentadiene-1,2,3,4,5-pentaide | C8H8N

5-[(Dimethylamino)methyl]-1,3-cyclopentadiene-1,2,3,4,5-pentaide

  • Molecular FormulaC8H8N
  • Average mass118.159 Da
  • Monoisotopic mass118.068420 Da
  • ChemSpider ID4323190

  • Charge - Charge

More details:

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

2,4-Cyclopentadiene-1-methanamine, N,N-dimethyl-, ion(5-) [ACD/Index Name]
5-[(Dimethylamino)methyl]-1,3-cyclopentadien-1,2,3,4,5-pentaid [German] [ACD/IUPAC Name]
5-[(Dimethylamino)methyl]-1,3-cyclopentadiene-1,2,3,4,5-pentaide [ACD/IUPAC Name]
5-[(Diméthylamino)méthyl]-1,3-cyclopentadiène-1,2,3,4,5-pentaide [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 3 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.476e+004
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13730 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -2.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4836
   Biowin2 (Non-Linear Model)     :   0.2762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3482
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6266
 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):  375 Pa (2.81 mm Hg)
  Log Koa (Koawin est  ): 4.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-009 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-007 
       Mackay model           :  6.41E-007 
       Octanol/air (Koa) model:  8.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7408 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.4
      Log Koc:  2.531 

 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 = 0.746 (BCF = 5.575)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.68  hours
    Half-Life from Model Lake :        275  hours   (11.46 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0575          0.492        1000       
   Water     33.4            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 602 hr

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