ChemSpider 2D Image | 2-(Adamantan-1-ylamino)-2-methylpropyl 2-thiophenecarboxylate | C19H27NO2S

2-(Adamantan-1-ylamino)-2-methylpropyl 2-thiophenecarboxylate

  • Molecular FormulaC19H27NO2S
  • Average mass333.488 Da
  • Monoisotopic mass333.176239 Da
  • ChemSpider ID4100784

More details:






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

2-(Adamantan-1-ylamino)-2-methylpropyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-(Adamantan-1-ylamino)-2-methylpropyl thiophene-2-carboxylate
2-(Adamantan-1-ylamino)-2-methylpropyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-(adamantan-1-ylamino)-2-méthylpropyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2-methyl-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)propyl ester [ACD/Index Name]
[2-(1-adamantylamino)-2-methylpropyl] thiophene-2-carboxylate
2-(1-adamantylamino)-2-methylpropyl thiophene-2-carboxylate
2-(adamantanylamino)-2-methylpropyl thiophene-2-carboxylate
2-[(adamantan-1-yl)amino]-2-methylpropyl thiophene-2-carboxylate
2-methyl-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)propyl thiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3579/0151910 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 454.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.3±23.2 °C
Index of Refraction: 1.577
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 12.00
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 90.19
ACD/KOC (pH 7.4): 335.26
Polar Surface Area: 67 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 282.7±5.0 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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  3.693
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5489
   Biowin2 (Non-Linear Model)     :   0.5040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2026  (months      )
   Biowin4 (Primary Survey Model) :   3.3319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4628
   Biowin6 (MITI Non-Linear Model):   0.0926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5044
 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):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.0647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5619 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+004
      Log Koc:  4.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.809E+004  hours   (4087 days)
    Half-Life from Model Lake :  1.07E+006  hours   (4.459E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0257          2.93         1000       
   Water     7               1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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