ChemSpider 2D Image | 1-(thien-2-ylcarbonyl)-1,4-diazepane | C10H14N2OS

1-(thien-2-ylcarbonyl)-1,4-diazepane

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID2074554

More details:






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

1-(thien-2-ylcarbonyl)-1,4-diazepane
1,4-Diazepan-1-yl(2-thienyl)methanon [German] [ACD/IUPAC Name]
1,4-Diazepan-1-yl(2-thienyl)methanone [ACD/IUPAC Name]
1,4-Diazépan-1-yl(2-thiényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (hexahydro-1H-1,4-diazepin-1-yl)-2-thienyl- [ACD/Index Name]
(1,4-Diazepan-1-yl)(thien-2-yl)methanone
(1,4-Diazepan-1-yl)(thiophen-2-yl)methanone
(Homopiperazin-1-yl)(thien-2-yl)methanone
[683274-51-3]
1-(thiophen-2-ylcarbonyl)-1,4-diazepane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 366.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.4±25.1 °C
Index of Refraction: 1.566
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.08
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): 1.09
Polar Surface Area: 61 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 177.8±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-006  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  1.718e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5202e+005 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 :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0114
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3697
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4409
 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):  0.0124 Pa (9.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00866 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8889 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.1
      Log Koc:  2.583 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.324E+008  hours   (3.468E+007 days)
    Half-Life from Model Lake : 9.081E+009  hours   (3.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.41e-005       2.16         1000       
   Water     44.8            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr




                    

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