ChemSpider 2D Image | Isopropyl 2-[(adamantan-1-ylacetyl)amino]-5-carbamoyl-4-methyl-3-thiophenecarboxylate | C22H30N2O4S

Isopropyl 2-[(adamantan-1-ylacetyl)amino]-5-carbamoyl-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H30N2O4S
  • Average mass418.550 Da
  • Monoisotopic mass418.192627 Da
  • ChemSpider ID3634494

More details:

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

2-{[2-(Adamantan-1-yl)acétyl]amino}-5-carbamoyl-4-méthyl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[(2-tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-[(adamantan-1-ylacetyl)amino]-5-carbamoyl-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-[(adamantan-1-ylacetyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
Isopropyl-2-[(adamantan-1-ylacetyl)amino]-5-carbamoyl-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Adamantan-1-yl-acetylamino)-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid isopropyl ester
444930-32-9 [RN]
isopropyl 2-[(1-adamantylacetyl)amino]-5-(aminocarbonyl)-4-methyl-3-thiophenecarboxylate
methylethyl 2-(2-adamantanylacetylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
OXBIOCCXENWFFY-UHFFFAOYSA-N
More...

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

AK-968/15604695 [DBID]
ZINC04645995 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 556.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.2±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1788.16
    ACD/KOC (pH 5.5): 7407.47
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1788.16
    ACD/KOC (pH 7.4): 7407.46
    Polar Surface Area: 127 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 328.5±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-014  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  0.3278
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0135
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7346
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 16.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  4.86E+003 
   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 =  54.3294 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.362 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    :  6116
      Log Koc:  3.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.776 (BCF = 596.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+010  hours   (1.251E+009 days)
    Half-Life from Model Lake : 3.275E+011  hours   (1.365E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00814         4.73         1000       
   Water     7.95            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.03            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement