ChemSpider 2D Image | (1R,2R,4aS,5S,8S)-1,5-Diisocyano-8-[(2R,5S)-5-(2-isocyano-2-propanyl)-2-methyltetrahydro-2-furanyl]-2,5-dimethyldecahydro-2-naphthalenol | C23H33N3O2

(1R,2R,4aS,5S,8S)-1,5-Diisocyano-8-[(2R,5S)-5-(2-isocyano-2-propanyl)-2-methyltetrahydro-2-furanyl]-2,5-dimethyldecahydro-2-naphthalenol

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID10470351

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,2R,4aS,5S,8S)-1,5-Diisocyano-8-[(2R,5S)-5-(2-isocyano-2-propanyl)-2-méthyltétrahydro-2-furanyl]-2,5-diméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,4aS,5S,8S)-1,5-Diisocyano-8-[(2R,5S)-5-(2-isocyano-2-propanyl)-2-methyltetrahydro-2-furanyl]-2,5-dimethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2R,4aS,5S,8S)-1,5-Diisocyano-8-[(2R,5S)-5-(2-isocyano-2-propanyl)-2-methyltetrahydro-2-furanyl]-2,5-dimethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenol, decahydro-1,5-diisocyano-2,5-dimethyl-8-[(2R,5S)-tetrahydro-5-(1-isocyano-1-methylethyl)-2-methyl-2-furanyl]-, (1R,2R,4aS,5S,8S)- [ACD/Index Name]
kalihinol F

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#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: 43 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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.52E-006 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):  0.04848
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -6.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4635
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4196  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6024  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0257
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7932
 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):  0.000603 Pa (4.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7357 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6874
      Log Koc:  3.837 

 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 = 3.720 (BCF = 5247)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+005  hours   (5987 days)
    Half-Life from Model Lake : 1.568E+006  hours   (6.532E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00765         4.96         1000       
   Water     1.71            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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