ChemSpider 2D Image | 4-MORPHOLINOPHENYL ISOTHIOCYANATE | C11H12N2OS

4-MORPHOLINOPHENYL ISOTHIOCYANATE

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID195428

More details:

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

4-(4-Isothiocyanatophenyl)morpholin [German] [ACD/IUPAC Name]
4-(4-Isothiocyanatophenyl)morpholine [ACD/IUPAC Name]
4-(4-Isothiocyanatophényl)morpholine [French] [ACD/IUPAC Name]
4-MORPHOLINOPHENYL ISOTHIOCYANATE
51317-66-9 [RN]
MFCD00047409 [MDL number]
Morpholine, 4-(4-isothiocyanatophenyl)- [ACD/Index Name]
[51317-66-9] [RN]
4-(2-Isothiocyanatophenyl)morpholine [ACD/IUPAC Name]
4-(4-isothiocyanato-phenyl)-morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC13703 [DBID]
ZINC00158850 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 394.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.3±26.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 63.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.21
    ACD/KOC (pH 5.5): 1625.26
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.25
    ACD/KOC (pH 7.4): 1670.44
    Polar Surface Area: 57 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 183.3±7.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000277 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):  74.17
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2244.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -5.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0901
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0852
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3578
 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):  0.0369 Pa (0.000277 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-005 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00293 
       Mackay model           :  0.00646 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5871 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.7
      Log Koc:  1.167 

 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 = 1.703 (BCF = 50.46)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+004  hours   (425.5 days)
    Half-Life from Model Lake : 1.115E+005  hours   (4647 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0468          1.09         1000       
   Water     18.7            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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