ChemSpider 2D Image | N-[3-({[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide | C26H28N6O2S

N-[3-({[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide

  • Molecular FormulaC26H28N6O2S
  • Average mass488.604 Da
  • Monoisotopic mass488.199432 Da
  • ChemSpider ID2212608

More details:

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

N-[3-({[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[3-({[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[3-({[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]adamantane-1-carboxamide
N-[3-({2-[(1-Phényl-1H-tétrazol-5-yl)sulfanyl]acétyl}amino)phényl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[3-[[2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl]amino]phenyl]- [ACD/Index Name]
447454-72-0 [RN]
Adamantane-1-carboxylic acid {3-[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-amide
N-[3-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)phenyl]tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[3-({2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)phenyl]-1-adamantanecarboxamide
N-[3-({2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)phenyl]adamantane-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2698/0114816 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.769
    Molar Refractivity: 136.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2546.97
    ACD/KOC (pH 5.5): 9541.70
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2546.99
    ACD/KOC (pH 7.4): 9541.75
    Polar Surface Area: 127 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 66.6±7.0 dyne/cm
    Molar Volume: 328.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-018  (Modified Grain method)
    Subcooled liquid VP: 1.17E-014 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):  0.5156
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.761E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8209  (months      )
   Biowin4 (Primary Survey Model) :   3.4051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1415
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8503
 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):  1.56E-012 Pa (1.17E-014 mm Hg)
  Log Koa (Koawin est  ): 22.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+006 
       Octanol/air (Koa) model:  3.27E+009 
   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 = 117.0744 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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    :  1.973E+007
      Log Koc:  7.295 

 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 = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+017  hours   (4.993E+015 days)
    Half-Life from Model Lake : 1.307E+018  hours   (5.447E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.05e-005       2.19         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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