ChemSpider 2D Image | 1-(5-Bromo-2-thienyl)-2-propanamine | C7H10BrNS

1-(5-Bromo-2-thienyl)-2-propanamine

  • Molecular FormulaC7H10BrNS
  • Average mass220.130 Da
  • Monoisotopic mass218.971725 Da
  • ChemSpider ID13468648

More details:






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

1-(5-Brom-2-thienyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(5-Bromo-2-thienyl)-2-propanamine [ACD/IUPAC Name]
1-(5-Bromo-2-thiényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(5-bromothiophen-2-yl)propan-2-amine
2-Thiopheneethanamine, 5-bromo-α-methyl- [ACD/Index Name]
1229282-82-9 [RN]
137945-29-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 267.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 115.7±23.2 °C
Index of Refraction: 1.589
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 54 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 148.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  1772
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3789.8 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 :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.816E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7409
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4553
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 7.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8167 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974
      Log Koc:  2.989 

 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 = 1.370 (BCF = 23.44)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3730  hours   (155.4 days)
    Half-Life from Model Lake : 4.081E+004  hours   (1701 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           4.95         1000       
   Water     20.8            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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