ChemSpider 2D Image | 2-(2-Aminoethylthiomethyl)-5-dimethylaminomethylfuran | C10H18N2OS

2-(2-Aminoethylthiomethyl)-5-dimethylaminomethylfuran

  • Molecular FormulaC10H18N2OS
  • Average mass214.328 Da
  • Monoisotopic mass214.113983 Da
  • ChemSpider ID142442

More details:

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

2-((2-Aminoethylthio)methyl)-5-((N,N-dimethylamino)methyl)furan
2-(2-Aminoethylthiomethyl)-5-dimethylaminomethylfuran
2-(5-Dimethylaminomethyl-furan-2-yl methylsulfanyl)-ethylamine
2-[({5-[(Dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[({5-[(Dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[({5-[(Diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine
2-[[[5-(dimethylamine)methyl-2-furrny]methyl]thio]ethanamine; (Ranitidine intermediate)
266-330-4 [EINECS]
2-Furanmethanamine, 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S8W8I89W43 [DBID]
AR-011/06455025 [DBID]
UNII:S8W8I89W43 [DBID]
UNII-S8W8I89W43 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.9±27.3 °C
Index of Refraction: 1.548
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 195.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00034  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  8.262e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7198e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.2409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0277
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3742
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 10.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.00748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4527 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5007
      Log Koc:  3.700 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+008  hours   (7.551E+006 days)
    Half-Life from Model Lake : 1.977E+009  hours   (8.237E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.31e-005       1.03         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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