ChemSpider 2D Image | 1-(2-Heptanyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea | C18H29N3O3S2

1-(2-Heptanyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea

  • Molecular FormulaC18H29N3O3S2
  • Average mass399.571 Da
  • Monoisotopic mass399.165039 Da
  • ChemSpider ID3842135

More details:

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

1-(2-Heptanyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Heptanyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea [ACD/IUPAC Name]
1-(2-Heptanyl)-3-[4-(4-morpholinylsulfonyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(1-methylhexyl)-N'-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
3-(HEPTAN-2-YL)-1-[4-(MORPHOLINE-4-SULFONYL)PHENYL]THIOUREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.30
ACD/KOC (pH 5.5): 1981.15
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.27
ACD/KOC (pH 7.4): 1981.01
Polar Surface Area: 111 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 325.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-011  (Modified Grain method)
    Subcooled liquid VP: 8.32E-009 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):  93.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5285
   Biowin2 (Non-Linear Model)     :   0.1737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3896
 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):  1.11E-006 Pa (8.32E-009 mm Hg)
  Log Koa (Koawin est  ): 12.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8533 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  658.4
      Log Koc:  2.818 

 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 = 1.578 (BCF = 37.83)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.319E+008  hours   (1.799E+007 days)
    Half-Life from Model Lake : 4.711E+009  hours   (1.963E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00311         1.47         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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