ChemSpider 2D Image | 2,4-Di(adamantan-1-yl)-1,3-thiazole | C23H31NS

2,4-Di(adamantan-1-yl)-1,3-thiazole

  • Molecular FormulaC23H31NS
  • Average mass353.564 Da
  • Monoisotopic mass353.217712 Da
  • ChemSpider ID2984348

More details:

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

2,4-bis(adamantan-1-yl)-1,3-thiazole
2,4-Di(adamantan-1-yl)-1,3-thiazol [German] [ACD/IUPAC Name]
2,4-Di(adamantan-1-yl)-1,3-thiazole [ACD/IUPAC Name]
2,4-Di(adamantan-1-yl)-1,3-thiazole [French] [ACD/IUPAC Name]
201992-75-8 [RN]
Thiazole, 2,4-ditricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2,4-bis(1-adamantyl)-1,3-thiazole
2,4-di((3R,5R,7R)-adamantan-1-yl)thiazole
2,4-Di(1-adamantyl)thiazole
2,4-Di(adamantan-1-yl)thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03900098 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49626.43
ACD/KOC (pH 5.5): 79707.43
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50135.16
ACD/KOC (pH 7.4): 80524.52
Polar Surface Area: 41 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 290.0±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.0005616
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.473E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9936  (months      )
   Biowin4 (Primary Survey Model) :   3.0307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1313
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3173 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+007
      Log Koc:  7.100 

 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 = 3.137 (BCF = 1370)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      197.8  hours   (8.242 days)
    Half-Life from Model Lake :       2316  hours   (96.48 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0514          6.07         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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