ChemSpider 2D Image | cridanimod | C15H11NO3

cridanimod

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID34903

More details:






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

(9,10-Dihydro-9-oxo-10-acridinyl)acetic acid
(9-Oxo-10(9H)-acridinyl)acetic acid [ACD/IUPAC Name]
(9-Oxo-10(9H)-acridinyl)essigsäure [German] [ACD/IUPAC Name]
(9-Oxo-9H-acridin-10-yl)-acetic acid
(9-oxoacridin-10(9H)-yl)acetic acid
10(9H)-Acridineacetic acid, 9-oxo- [ACD/Index Name]
10-(Carboxymethyl)-9(10H)acridone
2-(9-OXO-9,10-DIHYDROACRIDIN-10-YL)ACETIC ACID
38609-97-1 [RN]
9-Oxo-10(9H)-acridineacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

227508 [DBID]
8018 [DBID]
MFCD00157050 [DBID]
17927_FLUKA [DBID]
AIDS000901 [DBID]
AIDS-000901 [DBID]
BAS 01317237 [DBID]
BRN 0227508 [DBID]
CBDivE_005011 [DBID]
PubChem Substance ID 24891849 [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: 486.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 248.1±25.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.86
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 185.8±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) =  1.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
        Subcooled liquid VP: 1.83E-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):  235.1
           log Kow used: 1.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  71.334 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.23E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.605E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.49  (KowWin est)
      Log Kaw used:  -9.670  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.160
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5012
       Biowin2 (Non-Linear Model)     :   0.0678
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7268  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2879
       Biowin6 (MITI Non-Linear Model):   0.0939
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1813
     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):  0.000244 Pa (1.83E-006 mm Hg)
      Log Koa (Koawin est  ): 11.160
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0123 
           Octanol/air (Koa) model:  0.0355 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.308 
           Mackay model           :  0.496 
           Octanol/air (Koa) model:  0.739 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 207.0347 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.620 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  40.3
          Log Koc:  1.605 
    
     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: 1.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.782E+008  hours   (7.423E+006 days)
        Half-Life from Model Lake : 1.943E+009  hours   (8.098E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       9.53e-005       1.24         1000       
       Water     33.1            900          1000       
       Soil      66.8            1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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