ChemSpider 2D Image | 1-(2-Hydroxyethyl)-3-(2-methylphenyl)thiourea | C10H14N2OS

1-(2-Hydroxyethyl)-3-(2-methylphenyl)thiourea

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID1626694

More details:






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

1-(2-Hydroxyethyl)-3-(2-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-3-(2-methylphenyl)thiourea [ACD/IUPAC Name]
1-(2-Hydroxyéthyl)-3-(2-méthylphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-hydroxyethyl)-N'-(2-methylphenyl)- [ACD/Index Name]
1-(2-Hydroxy-ethyl)-3-o-tolyl-thiourea
2-({[(2-methylphenyl)amino]thioxomethyl}amino)ethan-1-ol
3-(2-hydroxyethyl)-1-(2-methylphenyl)thiourea
52266-56-5 [RN]
MFCD00125831 [MDL number]
MS-2094
More...

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

Maybridge1_007161 [DBID]
SDCCGMLS-0065269.P001 [DBID]
ZINC02817121 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 340.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.4±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 83.96
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 83.95
Polar Surface Area: 76 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 169.5±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  5.616e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0710
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5474
   Biowin6 (MITI Non-Linear Model):   0.4979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3005
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2735 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.324E+007  hours   (3.468E+006 days)
    Half-Life from Model Lake : 9.081E+008  hours   (3.784E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000301        1.97         1000       
   Water     34.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr




                    

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