ChemSpider 2D Image | SOLVENT ORANGE 60 | C18H10N2O

SOLVENT ORANGE 60

  • Molecular FormulaC18H10N2O
  • Average mass270.285 Da
  • Monoisotopic mass270.079315 Da
  • ChemSpider ID73393

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

12H-Isoindolo[2,1-a]perimidin-12-on [German] [ACD/IUPAC Name]
12H-Isoindolo[2,1-a]perimidin-12-one [ACD/IUPAC Name]
12H-Isoindolo[2,1-a]périmidin-12-one [French] [ACD/IUPAC Name]
12H-Phthaloperin-12-one [ACD/Index Name]
12-PHTHALOPERINONE
230-049-5 [EINECS]
6925-69-5 [RN]
SOLVENT ORANGE 60
[6925-69-5] [RN]
59459-24-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9P2ZLV19F4 [DBID]
A2717/0115504 [DBID]
EU-0053086 [DBID]
UNII:9P2ZLV19F4 [DBID]
UNII-9P2ZLV19F4 [DBID]
ZINC00140575 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 522.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±25.4 °C
    Index of Refraction: 1.778
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 353.72
    ACD/KOC (pH 5.5): 2272.25
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.57
    ACD/KOC (pH 7.4): 2451.17
    Polar Surface Area: 33 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 192.6±7.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-007 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):  2.559
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.8655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1168
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6861
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6767 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.294E+004
      Log Koc:  4.799 

 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 = 1.772 (BCF = 59.21)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+007  hours   (5.959E+005 days)
    Half-Life from Model Lake :  1.56E+008  hours   (6.501E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00318         7            1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.45            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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