ChemSpider 2D Image | methiuron | C10H14N2S

methiuron

  • Molecular FormulaC10H14N2S
  • Average mass194.297 Da
  • Monoisotopic mass194.087769 Da
  • ChemSpider ID2298801

More details:

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

1,1-Dimethyl-3-(3-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1,1-Dimethyl-3-(3-methylphenyl)thiourea [ACD/IUPAC Name]
1,1-Diméthyl-3-(3-méthylphényl)thiourée [French] [ACD/IUPAC Name]
1,1-DIMETHYL-3-(META-TOLYL)-2-THIOUREA
1,1-Dimethyl-3-m-tolyl-2-thiourea
21540-35-2 [RN]
244-431-4 [EINECS]
methanethiol, 1-(dimethylamino)-1-[(3-methylphenyl)imino]-, (Z)-
methiuron
MFCD00025674
More...

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

93CX3OK804 [DBID]
Caswell No. 383 [DBID]
EPA Pesticide Chemical Code 383100 [DBID]
NSC 165577 [DBID]
NSC165577 [DBID]
UNII:93CX3OK804 [DBID]
UNII-93CX3OK804 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 117.1±25.4 °C
Index of Refraction: 1.634
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.99
ACD/KOC (pH 5.5): 206.04
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.99
ACD/KOC (pH 7.4): 206.04
Polar Surface Area: 47 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 170.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000526  (Modified Grain method)
    Subcooled liquid VP: 0.00197 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):  6601
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -4.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9199
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.2025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6444
 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):  0.263 Pa (0.00197 mm Hg)
  Log Koa (Koawin est  ): 6.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000412 
       Mackay model           :  0.000913 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0284 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.61
      Log Koc:  1.737 

 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 = 0.976 (BCF = 9.454)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1764  hours   (73.5 days)
    Half-Life from Model Lake : 1.936E+004  hours   (806.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0821          1.43         1000       
   Water     27.8            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 850 hr

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