ChemSpider 2D Image | N-(2-Chloro-4-methyl-3-thienyl)-4,5-dihydro-1H-imidazol-2-amine | C8H10ClN3S

N-(2-Chloro-4-methyl-3-thienyl)-4,5-dihydro-1H-imidazol-2-amine

  • Molecular FormulaC8H10ClN3S
  • Average mass215.703 Da
  • Monoisotopic mass215.028397 Da
  • ChemSpider ID36548

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1H-Imidazol-2-amine, N-(2-chloro-4-methyl-3-thienyl)-4,5-dihydro- [ACD/Index Name]
31428-61-2 [RN]
N-(2-Chlor-4-methyl-3-thienyl)-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-(2-Chloro-4-methyl-3-thienyl)-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(2-Chloro-4-méthyl-3-thiényl)-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine
(2-Chloro-4-methyl-thiophen-3-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine (tiamenidine)
(2-Chloro-4-methyl-thiophen-3-yl)-imidazolidin-2-ylidene-amine
2-((2-Chloro-4-methyl-3-thienyl)amino)-2-imidazoline
2-[(2-Chloro-4-methyl-3-thienyl)amino]-2-imidazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Hoe-440 [DBID]
NSC351524 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 305.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.3±30.7 °C
Index of Refraction: 1.718
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.99
Polar Surface Area: 65 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 141.4±7.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.5E-006 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):  1637
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17429 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 :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.282E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2834
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5512
 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):  0.000867 Pa (6.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6097 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643
      Log Koc:  2.808 

 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 = 0.513 (BCF = 3.259)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.048E+007  hours   (2.937E+006 days)
    Half-Life from Model Lake : 7.689E+008  hours   (3.204E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000157        3.11         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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