ChemSpider 2D Image | Ninhydrin | C9H6O4

Ninhydrin

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID9819

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Featured data source



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

1,2,3-Indanetrione monohydrate
1,2,3-Indantrione monohydrate
1,2,3-Indantrione, 2-hydrate
1,3-Indandione, 2,2-dihydroxy-
1H-Indene-1,3(2H)-dione, 2,2-dihydroxy- [ACD/Index Name]
2,2-Dihydroxy-1,3-indanedione
2,2-Dihydroxy-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2,2-Dihydroxy-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2,2-Dihydroxy-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
485-47-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151173_SIAL [DBID]
33437_RIEDEL [DBID]
72491_FLUKA [DBID]
AI3-04464 [DBID]
AQ-911/40896973 [DBID]
BRN 1910963 [DBID]
CCRIS 4849 [DBID]
N4876_SIAL [DBID]
NCGC00091114-01 [DBID]
ZINC00388306 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 449.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 239.7±25.2 °C
Index of Refraction: 1.737
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.03
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 49.82
Polar Surface Area: 75 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 105.6±3.0 dyne/cm
Molar Volume: 103.9±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) =  0.32
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    MP  (exp database):  242 dec deg C
    Subcooled liquid VP: 2.31E-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):  1.506e+004
       log Kow used: 0.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (exp database)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.4823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6636
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.000832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.0624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0292 E-12 cm3/molecule-sec
      Half-Life =    10.392 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+007  hours   (9.633E+005 days)
    Half-Life from Model Lake : 2.522E+008  hours   (1.051E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00456         249          1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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