ChemSpider 2D Image | NVP-231 | C25H25N3O2S

NVP-231

  • Molecular FormulaC25H25N3O2S
  • Average mass431.550 Da
  • Monoisotopic mass431.166748 Da
  • ChemSpider ID3310386

More details:

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

362003-83-6 [RN]
N-[2-(Benzoylamino)-1,3-benzothiazol-6-yl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[2-(Benzoylamino)-1,3-benzothiazol-6-yl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[2-(Benzoylamino)-1,3-benzothiazol-6-yl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
NVP-231
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-(benzoylamino)-6-benzothiazolyl]- [ACD/Index Name]
[362003-83-6] [RN]
Adamantane-1-carboxylic acid (2-benzoylamino-benzothiazol-6-yl)amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4567342/
MFCD01988824 [MDL number]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      CerK inhibitor TargetMol T1933

    • Bio Activity:

      CERK TargetMol T1933
      Enzymes Tocris Bioscience 3960
      Kinases Tocris Bioscience 3960
      Other Kinases Tocris Bioscience 3960
      Others TargetMol T1933
      Potent, selective and reversible ceramide kinase (CerK) inhibitor (IC50 = 12 nM in vitro). Displays selectivity for CerK over sphingosine kinases (IC50 ?100 ?M) and other lipid kinases. Tocris Bioscience 3960
      Potent, selective and reversible CerK inhibitor Tocris Bioscience 3960

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3129.90
ACD/KOC (pH 5.5): 11056.51
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3067.58
ACD/KOC (pH 7.4): 10836.37
Polar Surface Area: 99 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 308.5±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-016  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  0.0217
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9066
   Biowin2 (Non-Linear Model)     :   0.9121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9470  (months      )
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0294
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7809
 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):  6.77E-011 Pa (5.08E-013 mm Hg)
  Log Koa (Koawin est  ): 19.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E+004 
       Octanol/air (Koa) model:  2.24E+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 =  53.6064 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.169E+006
      Log Koc:  6.620 

 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 = 3.766 (BCF = 5829)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.197E+012  hours   (2.999E+011 days)
    Half-Life from Model Lake : 7.851E+013  hours   (3.271E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00178         4.79         1000       
   Water     2.97            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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