ChemSpider 2D Image | isoplysin A | C14H14N4O

isoplysin A

  • Molecular FormulaC14H14N4O
  • Average mass254.287 Da
  • Monoisotopic mass254.116760 Da
  • ChemSpider ID4944936
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-(1H-Indol-3-ylmethylen)-1-methyl-2-(methylamino)-1,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
(5E)-5-(1H-Indol-3-ylmethylene)-1-methyl-2-(methylamino)-1,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
(5E)-5-(1H-Indol-3-ylméthylène)-1-méthyl-2-(méthylamino)-1,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 1,5-dihydro-5-(1H-indol-3-ylmethylene)-1-methyl-2-(methylamino)-, (5E)- [ACD/Index Name]
isoplysin A
(2E,5E)-5-(1H-indol-3-ylmethylidene)-1-methyl-2-(methylimino)imidazolidin-4-one
158761-04-7 [RN]
4H-Imidazol-4-one, 1,5-dihydro-5-(1H-indol-3-ylmethylene)-1-methyl-2-(methylamino)-, (E)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 452.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 73.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.67
ACD/KOC (pH 5.5): 149.56
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 149.60
Polar Surface Area: 60 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 192.9±7.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  1321
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46650 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -14.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1263
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  3.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.5627 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.144 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.865E+004
      Log Koc:  4.896 

 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 = 0.408 (BCF = 2.561)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+013  hours   (9.026E+011 days)
    Half-Life from Model Lake : 2.363E+014  hours   (9.846E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.1e-009        0.817        1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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