ChemSpider 2D Image | 1-(2-Thienyl)-1-butanamine | C8H13NS

1-(2-Thienyl)-1-butanamine

  • Molecular FormulaC8H13NS
  • Average mass155.260 Da
  • Monoisotopic mass155.076874 Da
  • ChemSpider ID2411024

More details:






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

1-(2-Thienyl)-1-butanamin [German] [ACD/IUPAC Name]
1-(2-Thienyl)-1-butanamine [ACD/IUPAC Name]
1-(2-Thiényl)-1-butanamine [French] [ACD/IUPAC Name]
2-Thiophenemethanamine, α-propyl- [ACD/Index Name]
(S)-1-(4-(cyclopentyloxy)phenyl)ethan-1-amine
[1-(2-thienyl)butyl]amine hydrochloride
1-(2-thienyl)butylamine
1-(thiophen-2-yl)butan-1-amine
1193390-55-4 [RN]
1-thien-2-ylbutan-1-amine
More...

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

BAS 09888855 [DBID]
MFCD07186377 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 95.1±20.4 °C
Index of Refraction: 1.543
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 54 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 149.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0301  (Modified Grain method)
    Subcooled liquid VP: 0.0455 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):  8123
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4573.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.570E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8275
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.3231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7326
 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):  6.07 Pa (0.0455 mm Hg)
  Log Koa (Koawin est  ): 6.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-007 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-005 
       Mackay model           :  3.96E-005 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5304 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 1.063 (BCF = 11.55)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        939  hours   (39.12 days)
    Half-Life from Model Lake : 1.035E+004  hours   (431.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           3.75         1000       
   Water     28.8            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 437 hr




                    

Click to predict properties on the Chemicalize site






Advertisement