ChemSpider 2D Image | 1-[4-(Difluoromethoxy)phenyl]-3-[(1,2-dimethyl-1H-indol-5-yl)methyl]thiourea | C19H19F2N3OS

1-[4-(Difluoromethoxy)phenyl]-3-[(1,2-dimethyl-1H-indol-5-yl)methyl]thiourea

  • Molecular FormulaC19H19F2N3OS
  • Average mass375.435 Da
  • Monoisotopic mass375.121704 Da
  • ChemSpider ID3775011

More details:

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

1-[4-(Difluormethoxy)phenyl]-3-[(1,2-dimethyl-1H-indol-5-yl)methyl]thioharnstoff [German] [ACD/IUPAC Name]
1-[4-(Difluoromethoxy)phenyl]-3-[(1,2-dimethyl-1H-indol-5-yl)methyl]thiourea [ACD/IUPAC Name]
1-[4-(Difluorométhoxy)phényl]-3-[(1,2-diméthyl-1H-indol-5-yl)méthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[4-(difluoromethoxy)phenyl]-N'-[(1,2-dimethyl-1H-indol-5-yl)methyl]- [ACD/Index Name]

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

MLS000724597 [DBID]
SMR000237486 [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: 520.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.6±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.72
ACD/KOC (pH 5.5): 2757.90
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.69
ACD/KOC (pH 7.4): 2757.72
Polar Surface Area: 70 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 292.3±7.0 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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.64E-008 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):  4.111
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9655
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0469
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9417
 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):  1.15E-005 Pa (8.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  22.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.9622 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.821E+004
      Log Koc:  4.582 

 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 = 2.935 (BCF = 860.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.103E+007  hours   (3.376E+006 days)
    Half-Life from Model Lake :  8.84E+008  hours   (3.683E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000846        1.04         1000       
   Water     7.24            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  11.8            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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