ChemSpider 2D Image | nostoclide II | C21H19ClO3

nostoclide II

  • Molecular FormulaC21H19ClO3
  • Average mass354.827 Da
  • Monoisotopic mass354.102264 Da
  • ChemSpider ID4578936

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Benzyl-5-(3-chlor-4-hydroxybenzyliden)-4-isopropyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-3-Benzyl-5-(3-chloro-4-hydroxybenzylidene)-4-isopropyl-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-3-Benzyl-5-(3-chloro-4-hydroxybenzylidène)-4-isopropyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(3-chloro-4-hydroxyphenyl)methylene]-4-(1-methylethyl)-3-(phenylmethyl)-, (5Z)- [ACD/Index Name]
nostoclide II

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

NSC665169 [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: 533.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8042.98
ACD/KOC (pH 5.5): 21621.77
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 3376.33
ACD/KOC (pH 7.4): 9076.53
Polar Surface Area: 47 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 274.1±3.0 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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.5443
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8689
   Biowin2 (Non-Linear Model)     :   0.9651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0370
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3792
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 13.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  3.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0919 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.675E+005
      Log Koc:  5.670 

 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 = 3.454 (BCF = 2843)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+006  hours   (1.239E+005 days)
    Half-Life from Model Lake : 3.243E+007  hours   (1.351E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00177         0.065        1000       
   Water     8.2             900          1000       
   Soil      49.5            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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