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ChemSpider 2D Image | 1-(5-Iodo-2-thienyl)-2-propanamine | C7H10INS

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

  • Molecular FormulaC7H10INS
  • Average mass267.130 Da
  • Monoisotopic mass266.957855 Da
  • ChemSpider ID116693

More details:

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

1-(5-Iod-2-thienyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(5-Iodo-2-thienyl)-2-propanamine [ACD/IUPAC Name]
1-(5-Iodo-2-thiényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(5-Iodo-2-thienyl)propan-2-amine
2-Thiopheneethanamine, 5-iodo-α-methyl- [ACD/Index Name]
1-(5-IODOTHIOPHEN-2-YL)PROPAN-2-AMINE
137945-31-4 [RN]
137945-32-5 [RN]
2-(2-aminopropyl)-5-iodothiophene
2-Apith
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 287.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.4±24.6 °C
Index of Refraction: 1.634
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.50
Polar Surface Area: 54 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 154.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000889  (Modified Grain method)
    Subcooled liquid VP: 0.00285 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):  567
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663.64 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 :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.511E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0703
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5228
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.38 Pa (0.00285 mm Hg)
  Log Koa (Koawin est  ): 8.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  4.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000285 
       Mackay model           :  0.000631 
       Octanol/air (Koa) model:  0.00329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3300 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000458 (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 = 1.583 (BCF = 38.31)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7038  hours   (293.2 days)
    Half-Life from Model Lake : 7.691E+004  hours   (3205 days)

 Removal In Wastewater Treatment:
    Total removal:               5.45  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.18            4.91         1000       
   Water     18.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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