ChemSpider 2D Image | Resorcinolnaphthalein | C24H14O5

Resorcinolnaphthalein

  • Molecular FormulaC24H14O5
  • Average mass382.365 Da
  • Monoisotopic mass382.084137 Da
  • ChemSpider ID298869

More details:

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

3',6'-Dihydroxy-3H-spiro[benzo[de]isochromene-1,9'-xanthen]-3-one [ACD/IUPAC Name]
41307-63-5 [RN]
Resorcinolnaphthalein
Spiro[1H,3H-naphtho[1,8-cd]pyran-1,9'-[9H]xanthen]-3-one, 3',6'-dihydroxy- [ACD/Index Name]
[41307-63-5] [RN]
3',6'-Dihydroxy-3H-spiro[naphtho[1,8-cd]pyran-1,9'-xanthen]-3-one
3',6'-Dihydroxy-spiro[1H,3H-naphtho[1,8-cd]pyran-1,9'-[9H]xanthen]-3-one
3',6'-DIHYDROXYSPIRO[1H,3H-NAPHTHO[1,8-CD]PYRAN-1,9'-[9H]XANTHEN]-3-ONE
3',6'-dihydroxy-spiro[1H,3H-naphtho[1,8-cd]pyran-1,9'-[9H]xanthen-3-one
3',6'-Dihydroxyspiro[1H,3H-naphtho[1,8-cd]pyran-1,9'-[9H]xanthen-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC354317 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 688.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 249.7±25.0 °C
Index of Refraction: 1.830
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2423.29
ACD/KOC (pH 5.5): 9207.13
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2379.87
ACD/KOC (pH 7.4): 9042.18
Polar Surface Area: 76 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 92.1±5.0 dyne/cm
Molar Volume: 240.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 5.52E-013 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):  0.1581
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -15.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1320
 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):  7.36E-011 Pa (5.52E-013 mm Hg)
  Log Koa (Koawin est  ): 19.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+004 
       Octanol/air (Koa) model:  2.34E+007 
   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 = 222.0473 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.289E+006
      Log Koc:  6.799 

 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 = 2.786 (BCF = 610.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+014  hours   (5.483E+012 days)
    Half-Life from Model Lake : 1.436E+015  hours   (5.982E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00017         1.16         1000       
   Water     9.95            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.99            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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