ChemSpider 2D Image | 4-(4-Isopropylbenzyl)thiomorpholine | C14H21NS

4-(4-Isopropylbenzyl)thiomorpholine

  • Molecular FormulaC14H21NS
  • Average mass235.388 Da
  • Monoisotopic mass235.139465 Da
  • ChemSpider ID693372

More details:

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

4-(4-Isopropylbenzyl)thiomorpholin [German] [ACD/IUPAC Name]
4-(4-Isopropylbenzyl)thiomorpholine [ACD/IUPAC Name]
4-(4-Isopropylbenzyl)thiomorpholine [French] [ACD/IUPAC Name]
Thiomorpholine, 4-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
4-[(4-ISOPROPYLPHENYL)METHYL]THIOMORPHOLINE
4-{[4-(PROPAN-2-YL)PHENYL]METHYL}THIOMORPHOLINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 332.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.7±26.5 °C
Index of Refraction: 1.566
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 24.81
ACD/KOC (pH 5.5): 126.62
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 598.35
ACD/KOC (pH 7.4): 3053.70
Polar Surface Area: 29 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 225.4±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000507 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):  213.8
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -5.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4849
   Biowin2 (Non-Linear Model)     :   0.1214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0258
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3484
 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):  0.0676 Pa (0.000507 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7808 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 2.124 (BCF = 133.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+004  hours   (1046 days)
    Half-Life from Model Lake : 2.739E+005  hours   (1.141E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.067           2.07         1000       
   Water     16.1            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.75            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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