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Search term: MF = 'C_{12}H_{16}BrNO_{3}S'
ChemSpider 2D Image | Ethyl 2-[(3-bromopropanoyl)amino]-5-ethyl-3-thiophenecarboxylate | C12H16BrNO3S

Ethyl 2-[(3-bromopropanoyl)amino]-5-ethyl-3-thiophenecarboxylate

  • Molecular FormulaC12H16BrNO3S
  • Average mass334.229 Da
  • Monoisotopic mass333.003418 Da
  • ChemSpider ID1362570

More details:

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

2-[(3-Bromopropanoyl)amino]-5-éthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(3-bromo-1-oxopropyl)amino]-5-ethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-bromopropanoyl)amino]-5-ethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-[(3-bromopropanoyl)amino]-5-ethylthiophene-3-carboxylate
Ethyl-2-[(3-brompropanoyl)amino]-5-ethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(3-Bromo-propionylamino)-5-ethyl-thiophene-3-carboxylic acid ethyl ester
331666-25-2 [RN]
AC1LVX0N
AGN-PC-0K8IKC
BBL001775
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/32930008 [DBID]
BAS 00386810 [DBID]
ZINC02026590 [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: 478.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.02
    ACD/KOC (pH 5.5): 1929.45
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.02
    ACD/KOC (pH 7.4): 1929.44
    Polar Surface Area: 84 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 228.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-007 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):  16.71
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.7627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5008
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9048 E-12 cm3/molecule-sec
      Half-Life =     1.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.3
      Log Koc:  2.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.702 (BCF = 50.33)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+008  hours   (6.936E+006 days)
    Half-Life from Model Lake : 1.816E+009  hours   (7.567E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000132        37.2         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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