ChemSpider 2D Image | 1-(3,4-Dichloro-2-thienyl)-2-propanamine | C7H9Cl2NS

1-(3,4-Dichloro-2-thienyl)-2-propanamine

  • Molecular FormulaC7H9Cl2NS
  • Average mass210.124 Da
  • Monoisotopic mass208.983276 Da
  • ChemSpider ID45256

More details:

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

1-(3,4-Dichlor-2-thienyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(3,4-Dichloro-2-thienyl)-2-propanamine [ACD/IUPAC Name]
1-(3,4-Dichloro-2-thiényl)-2-propanamine [French] [ACD/IUPAC Name]
2-Thiopheneethanamine, 3,4-dichloro-α-methyl- [ACD/Index Name]
3,4-dichloro-?-methyl-2-thiopheneethanamine
3,4-DICHLORO-α-METHYL-2-THIOPHENEETHANAMINE
707535-33-9 [RN]
1-(3,4-dichlorothiophen-2-yl)propan-2-amine
MFCD24630134

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

SE382P8U8I [DBID]
UNII:SE382P8U8I [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 277.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.7±25.9 °C
Index of Refraction: 1.582
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 37.16
Polar Surface Area: 54 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 156.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00216  (Modified Grain method)
    Subcooled liquid VP: 0.00645 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):  912.7
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  880.76 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 :   3.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.0896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2538
 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):  0.86 Pa (0.00645 mm Hg)
  Log Koa (Koawin est  ): 7.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-006 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8925 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1644
      Log Koc:  3.216 

 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 = 1.677 (BCF = 47.55)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2637  hours   (109.9 days)
    Half-Life from Model Lake : 2.889E+004  hours   (1204 days)

 Removal In Wastewater Treatment:
    Total removal:               6.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           5.47         1000       
   Water     18.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.521           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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