ChemSpider 2D Image | 1-[5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea | C18H18N4O3S

1-[5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea

  • Molecular FormulaC18H18N4O3S
  • Average mass370.426 Da
  • Monoisotopic mass370.109955 Da
  • ChemSpider ID917307

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

1-[5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea [ACD/IUPAC Name]
1-[5-(3,4-Diméthoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-N'-phenyl- [ACD/Index Name]
1-[(2Z)-5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenylurea
1-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-urea
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-phenylurea
328561-17-7 [RN]
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-phenylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04861182 [DBID]
ZINC00784298 [DBID]
ZINC01244418 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 72.55
    ACD/KOC (pH 5.5): 739.87
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 20.32
    ACD/KOC (pH 7.4): 207.21
    Polar Surface Area: 114 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 273.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.16E-010 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):  12.32
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0178
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2115  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0114
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3659
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 18.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  6.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1722 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2580
      Log Koc:  3.412 

 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 = 1.624 (BCF = 42.07)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+014  hours   (4.695E+012 days)
    Half-Life from Model Lake : 1.229E+015  hours   (5.122E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.19e-007       2.78         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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