ChemSpider 2D Image | 5-Isothiocyanatoindane | C18H18O6

5-Isothiocyanatoindane

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID5383876

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Dibenzyl L-tartrate
(2R,3R)-2,3-Dihydroxysuccinate de dibenzyle [French] [ACD/IUPAC Name]
4079-56-5 [RN]
5-Isothiocyanatoindane [ACD/IUPAC Name]
Butanedioic acid, 2,3-dihydroxy-, bis(phenylmethyl) ester, (2R,3R)- [ACD/Index Name]
Dibenzyl (2R,3R)-2,3-dihydroxysuccinate [ACD/IUPAC Name]
Dibenzyl-(2R,3R)tartrat [German] [ACD/IUPAC Name]
MFCD00674554 [MDL number]
rel-1,4-Bis(phenylmethyl) (2R,3R)-2,3-dihydroxybutanedioate
(2R,3R)-Dibenzyl 2,3-dihydroxysuccinate
More...

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

3221733 [DBID]
95353_FLUKA [DBID]
ZINC02568353 [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: 480.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 171.5±16.7 °C
Index of Refraction: 1.594
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.44
ACD/KOC (pH 5.5): 474.26
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.44
ACD/KOC (pH 7.4): 474.21
Polar Surface Area: 93 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 251.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  79.99
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3568.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5123
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6086
   Biowin6 (MITI Non-Linear Model):   0.6553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5810
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 7.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1370 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.24
      Log Koc:  1.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.501E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.782  days   
  Kb Half-Life at pH 7:      17.822  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.460 (BCF = 2.882)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+004  hours   (504.5 days)
    Half-Life from Model Lake : 1.322E+005  hours   (5510 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.703           14.2         1000       
   Water     24.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 542 hr

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