ChemSpider 2D Image | Cromakalim | C16H18N2O3

Cromakalim

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID391644

More details:

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

(±)-Cromakalim
2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
3-Hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-chromancarbonitril [German] [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-chromanecarbonitrile [ACD/IUPAC Name]
3-Hydroxy-2,2-diméthyl-4-(2-oxo-1-pyrrolidinyl)-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile
Cromakalim [BAN] [INN]
Levcromakalim [BAN] [INN] [USAN]
(-)-Cromakalim
(3R,?4S)-?REL-?3,?4-?DIHYDRO-?3-?HYDROXY-?2,?2-?DIMETHYL-?4-?(2-?OXO-?1-?PYRROLIDINYL)-?2H-?1-?BENZOPYRAN-?6-?CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11697 [DBID]
C11819 [DBID]
D02385 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.15
ACD/KOC (pH 5.5): 220.09
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.15
ACD/KOC (pH 7.4): 220.08
Polar Surface Area: 74 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 218.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  1454
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2432.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -14.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2351
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.3423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4882
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1090 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.76
      Log Koc:  1.963 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+013  hours   (7.519E+011 days)
    Half-Life from Model Lake : 1.969E+014  hours   (8.203E+012 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       2.99e-007       3.88         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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