ChemSpider 2D Image | Aminodantrolene | C14H12N4O3

Aminodantrolene

  • Molecular FormulaC14H12N4O3
  • Average mass284.270 Da
  • Monoisotopic mass284.090942 Da
  • ChemSpider ID7844756

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-{[5-(4-Aminophenyl)-2-furyl]methylen}amino]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-[(E)-{[5-(4-Aminophenyl)-2-furyl]methylene}amino]-2,4-imidazolidinedione [ACD/IUPAC Name]
1-[(E)-{[5-(4-Aminophényl)-2-furyl]méthylène}amino]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
14663-28-6 [RN]
2,4-Imidazolidinedione, 1-[[(1E)-[5-(4-aminophenyl)-2-furanyl]methylene]amino]- [ACD/Index Name]
Aminodantrolene
1-((5-(p-Aminophenyl)-2-furanyl)methyleneamino)-2,4-imidazolidinedione
1-((5-(p-Aminophenyl)-2-furanyl)methyleneamino)hydantoin
1-[[5-(4-aminophenyl)-2-furyl]methyleneamino]hydantoin
1-[[5-(4-aminophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione
More...

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

R97QNA0E19 [DBID]
F 405 [DBID]
UNII:R97QNA0E19 [DBID]
UNII-R97QNA0E19 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.55
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 39.94
Polar Surface Area: 101 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 190.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-010 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):  2781
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.795 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.097E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -12.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3785
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2320
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1012
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3477 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2327
      Log Koc:  3.367 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+011  hours   (4.481E+009 days)
    Half-Life from Model Lake : 1.173E+012  hours   (4.888E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00101         1.53         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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