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Search term: 2016987 (Found by CSID)
ChemSpider 2D Image | 3-Amino-5-Tert-Butylthiophene-2-Carboxamide | C9H14N2OS

3-Amino-5-Tert-Butylthiophene-2-Carboxamide

  • Molecular FormulaC9H14N2OS
  • Average mass198.285 Da
  • Monoisotopic mass198.082687 Da
  • ChemSpider ID2016987

More details:

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

2-Thiophenecarboxamide, 3-amino-5-(1,1-dimethylethyl)- [ACD/Index Name]
3-Amino-5-(2-methyl-2-propanyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
3-Amino-5-(2-methyl-2-propanyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
3-Amino-5-(2-méthyl-2-propanyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Amino-5-(Tert-Butyl)Thiophene-2-Carboxamide
3-Amino-5-Tert-Butylthiophene-2-Carboxamide
[175137-04-9] [RN]
1192-21-8 [RN]
175137-04-9 [RN]
2-THIOPHENECARBOXAMIDE,3-AMINO-5-(1,1-DIMETHYLETHYL)-
More...

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

MFCD00068165 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003717 [DBID]
ZINC00081829 [DBID]
ZINC04293720 [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: 329.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 153.2±27.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 56.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.00
    ACD/KOC (pH 5.5): 167.63
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 167.89
    Polar Surface Area: 97 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 166.6±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.39E-005 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):  2115
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4456
   Biowin2 (Non-Linear Model)     :   0.3217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 11.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.12
      Log Koc:  1.741 

 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 = 0.494 (BCF = 3.12)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.495E+008  hours   (3.123E+007 days)
    Half-Life from Model Lake : 8.176E+009  hours   (3.407E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.29e-005       1.27         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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