ChemSpider 2D Image | 1-(4-Chloro-2,5-dimethoxyphenyl)-3-(2-furylmethyl)thiourea | C14H15ClN2O3S

1-(4-Chloro-2,5-dimethoxyphenyl)-3-(2-furylmethyl)thiourea

  • Molecular FormulaC14H15ClN2O3S
  • Average mass326.798 Da
  • Monoisotopic mass326.049194 Da
  • ChemSpider ID654125

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

1-(4-Chlor-2,5-dimethoxyphenyl)-3-(2-furylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-2,5-dimethoxyphenyl)-3-(2-furylmethyl)thiourea [ACD/IUPAC Name]
1-(4-Chloro-2,5-diméthoxyphényl)-3-(2-furylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-chloro-2,5-dimethoxyphenyl)-N'-(2-furanylmethyl)- [ACD/Index Name]
1-(4-chloro-2,5-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea
1-(4-Chloro-2,5-dimethoxy-phenyl)-3-furan-2-ylmethyl-thiourea
664968-85-8 [RN]
AC1LF7DZ
AGN-PC-0JVULK
CBKinase1_003327
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694420 [DBID]
ZINC00193889 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 448.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.8±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.61
    ACD/KOC (pH 5.5): 1452.48
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.58
    ACD/KOC (pH 7.4): 1452.20
    Polar Surface Area: 88 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 242.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  131.8
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0999  (months      )
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2494
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4217
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 12.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.3454 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.174 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.3
      Log Koc:  2.725 

 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 = 1.842 (BCF = 69.51)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+007  hours   (1.103E+006 days)
    Half-Life from Model Lake : 2.887E+008  hours   (1.203E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000282        0.939        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.504           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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