ChemSpider 2D Image | 1,1-Dibenzyl-3-(3-methoxypropyl)thiourea | C19H24N2OS

1,1-Dibenzyl-3-(3-methoxypropyl)thiourea

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID2873234

More details:

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

1,1-Dibenzyl-3-(3-methoxypropyl)thioharnstoff [German] [ACD/IUPAC Name]
1,1-Dibenzyl-3-(3-methoxypropyl)thiourea [ACD/IUPAC Name]
1,1-Dibenzyl-3-(3-méthoxypropyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-(3-methoxypropyl)-N,N-bis(phenylmethyl)- [ACD/Index Name]
1,1-Dibenzyl-3-(3-methoxy-propyl)-thiourea
451462-25-2 [RN]
MFCD02609562
N,N-dibenzyl-N'-(3-methoxypropyl)thiourea

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

AK-968/41926944 [DBID]
MLS000700090 [DBID]
SMR000228340 [DBID]
ZINC02797408 [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: 461.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.8±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 430.16
    ACD/KOC (pH 5.5): 2671.49
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.18
    ACD/KOC (pH 7.4): 2671.58
    Polar Surface Area: 57 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 292.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  93.31
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.7693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0175
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5233
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.0787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6048 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7771
      Log Koc:  3.890 

 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 = 1.968 (BCF = 92.94)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+006  hours   (1.965E+005 days)
    Half-Life from Model Lake : 5.145E+007  hours   (2.144E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0031          1.44         1000       
   Water     12              900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.808           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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