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Search term: MF = 'C_{18}H_{20}N_{2}OS'
ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-1-adamantanecarboxamide | C18H20N2OS

N-(1,3-Benzothiazol-2-yl)-1-adamantanecarboxamide

  • Molecular FormulaC18H20N2OS
  • Average mass312.429 Da
  • Monoisotopic mass312.129639 Da
  • ChemSpider ID2113756

More details:

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

N-(1,3-Benzothiazol-2-yl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-2-benzothiazolyl- [ACD/Index Name]
35871-25-1 [RN]
Adamantane-1-carboxylic acid benzothiazol-2-ylamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4483617/
N-(1,3-benzothiazol-2-yl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-1,3-benzothiazol-2-yl-1-adamantanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00089951 [DBID]
ZINC04423193 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.715
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1363.59
    ACD/KOC (pH 5.5): 6100.90
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1361.86
    ACD/KOC (pH 7.4): 6093.13
    Polar Surface Area: 70 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 229.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    Subcooled liquid VP: 4.93E-008 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):  0.4647
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.016E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2424  (months      )
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0495
 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):  6.57E-006 Pa (4.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0863 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.175E+005
      Log Koc:  5.502 

 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 = 3.221 (BCF = 1665)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+009  hours   (9.174E+007 days)
    Half-Life from Model Lake : 2.402E+010  hours   (1.001E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       4.55e-005       3.51         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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