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Search term: MF = 'C_{12}H_{17}BrN_{2}O_{2}S'
ChemSpider 2D Image | 5-Bromo-N-[3-(4-morpholinyl)propyl]-2-thiophenecarboxamide | C12H17BrN2O2S

5-Bromo-N-[3-(4-morpholinyl)propyl]-2-thiophenecarboxamide

  • Molecular FormulaC12H17BrN2O2S
  • Average mass333.245 Da
  • Monoisotopic mass332.019409 Da
  • ChemSpider ID1663903

More details:

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

2-Thiophenecarboxamide, 5-bromo-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5-Brom-N-[3-(4-morpholinyl)propyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinyl)propyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinyl)propyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
(5-bromo(2-thienyl))-N-(3-morpholin-4-ylpropyl)carboxamide
5-bromo-N-[3-(morpholin-4-yl)propyl]thiophene-2-carboxamide
5-Bromo-thiophene-2-carboxylic acid (3-morpholin-4-yl-propyl)-amide
MFCD06004939

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

MLS000065923 [DBID]
SMR000080648 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.26
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 10.82
ACD/KOC (pH 7.4): 165.22
Polar Surface Area: 70 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 233.0±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  267.6
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -12.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1361
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0091  (months      )
   Biowin4 (Primary Survey Model) :   3.1211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6568
 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):  7.01E-005 Pa (5.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  50 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.5950 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.5
      Log Koc:  2.317 

 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 = 0.621 (BCF = 4.179)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+011  hours   (7.069E+009 days)
    Half-Life from Model Lake : 1.851E+012  hours   (7.711E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.63e-007       1.52         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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