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

    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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