ChemSpider 2D Image | MFCD00158840 | C18H22N2S

MFCD00158840

  • Molecular FormulaC18H22N2S
  • Average mass298.446 Da
  • Monoisotopic mass298.150360 Da
  • ChemSpider ID3454670

More details:

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

101786-18-9 [RN]
1-BENZYL-1-BUTYL-3-PHENYL-2-THIOUREA
1-Benzyl-1-butyl-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-butyl-3-phenylthiourea [ACD/IUPAC Name]
1-Benzyl-1-butyl-3-phénylthiourée [French] [ACD/IUPAC Name]
MFCD00158840
Thiourea, N-butyl-N'-phenyl-N-(phenylmethyl)- [ACD/Index Name]
3-BENZYL-3-BUTYL-1-PHENYLTHIOUREA
N-benzyl-N-butyl-N'-phenylthiourea

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

NSC205407 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±26.8 °C
Index of Refraction: 1.634
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 903.85
ACD/KOC (pH 5.5): 4545.43
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 903.85
ACD/KOC (pH 7.4): 4545.43
Polar Surface Area: 47 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 264.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 4.12E-006 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):  9.966
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.723E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -5.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1802
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1260
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5764
 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):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.00489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6024 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9338
      Log Koc:  3.970 

 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 = 3.004 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+004  hours   (531.5 days)
    Half-Life from Model Lake : 1.393E+005  hours   (5805 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.145           1.89         1000       
   Water     19.3            360          1000       
   Soil      66              720          1000       
   Sediment  14.6            3.24e+003    0          
     Persistence Time: 562 hr

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