ChemSpider 2D Image | 4-[(7R,7aS)-7-Hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-1-naphthonitrile | C17H13N3O3

4-[(7R,7aS)-7-Hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-1-naphthonitrile

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID8120010

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Naphthalenecarbonitrile, 4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]- [ACD/Index Name]
4-[(7R,7aS)-7-Hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-1-naphthonitril [German] [ACD/IUPAC Name]
4-[(7R,7aS)-7-Hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-1-naphthonitrile [ACD/IUPAC Name]
4-[(7R,7aS)-7-Hydroxy-1,3-dioxotétrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-1-naphtonitrile [French] [ACD/IUPAC Name]
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425646/
LG7
N-aryl-bicyclic hydantoin, (-)10b

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

Density: 1.5±0.1 g/cm3
Boiling Point: 564.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.0±32.9 °C
Index of Refraction: 1.758
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 136.49
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.48
Polar Surface Area: 85 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 88.8±5.0 dyne/cm
Molar Volume: 199.9±5.0 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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.18E-012 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):  2490
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -13.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0670
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2351
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 14.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9037 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  208
      Log Koc:  2.318 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+012  hours   (8.984E+010 days)
    Half-Life from Model Lake : 2.352E+013  hours   (9.801E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00424         7.35         1000       
   Water     44.7            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 992 hr

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