ChemSpider 2D Image | 4-thiomorpholinobenzaldehyde | C11H13NOS

4-thiomorpholinobenzaldehyde

  • Molecular FormulaC11H13NOS
  • Average mass207.292 Da
  • Monoisotopic mass207.071777 Da
  • ChemSpider ID13559014

More details:

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

27913-94-6 [RN]
4-(1,4-Thiazinan-4-yl)benzenecarbaldehyde
4-(4-Thiomorpholinyl)benzaldehyd [German] [ACD/IUPAC Name]
4-(4-Thiomorpholinyl)benzaldehyde [ACD/IUPAC Name]
4-(4-Thiomorpholinyl)benzaldéhyde [French] [ACD/IUPAC Name]
4-thiomorpholinobenzaldehyde
Benzaldehyde, 4-(4-thiomorpholinyl)- [ACD/Index Name]
MFCD08276967 [MDL number]
4-(1,4-thiazaperhydroin-4-yl)benzaldehyde
4-(1,4-Thiazinan-4-yl)benzaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.4±26.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.00
    ACD/KOC (pH 5.5): 588.70
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.01
    ACD/KOC (pH 7.4): 588.83
    Polar Surface Area: 46 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 172.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00046 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):  392.6
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4456.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5338
   Biowin6 (MITI Non-Linear Model):   0.4680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9780
 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):  0.0613 Pa (0.00046 mm Hg)
  Log Koa (Koawin est  ): 9.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.0749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1291 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.4
      Log Koc:  2.066 

 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 = 1.112 (BCF = 12.94)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+005  hours   (2.641E+004 days)
    Half-Life from Model Lake : 6.914E+006  hours   (2.881E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0105          2.42         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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