ChemSpider 2D Image | MFCD05740335 | C10H18N2OS

MFCD05740335

  • Molecular FormulaC10H18N2OS
  • Average mass214.328 Da
  • Monoisotopic mass214.113983 Da
  • ChemSpider ID2242397

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

1-((2-((thien-2-ylmethyl)amino)ethyl)amino)propan-2-ol
1-({2-[(2-Thienylmethyl)amino]ethyl}amino)-2-propanol [ACD/IUPAC Name]
1-({2-[(2-Thienylmethyl)amino]ethyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-({2-[(2-Thiénylméthyl)amino]éthyl}amino)-2-propanol [French] [ACD/IUPAC Name]
1-({2-[(2-Thienylmethyl)amino]ethyl}amino)propan-2-ol
2-Propanol, 1-[[2-[(2-thienylmethyl)amino]ethyl]amino]- [ACD/Index Name]
MFCD05740335
(2S)-1-[2-(thiophen-2-ylmethylamino)ethylamino]propan-2-ol
1-({2-[(thien-2-ylmethyl)amino]ethyl}amino)propan-2-ol
1-({2-[(thiophen-2-ylmethyl)amino]ethyl}amino)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42886766 [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: 360.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 171.6±23.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -2.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 73 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 193.3±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 1.17E-005 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):  2.144e+005
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1119
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.1440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8623
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 12.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0779 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.6
      Log Koc:  2.217 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.079E+010  hours   (2.533E+009 days)
    Half-Life from Model Lake : 6.632E+011  hours   (2.763E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.53e-007       1.29         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


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