ChemSpider 2D Image | methylmethoxythiourea | C3H8N2OS

methylmethoxythiourea

  • Molecular FormulaC3H8N2OS
  • Average mass120.173 Da
  • Monoisotopic mass120.035736 Da
  • ChemSpider ID2299135

More details:

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

1-(Methoxymethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(Methoxymethyl)thiourea [ACD/IUPAC Name]
1-(Méthoxyméthyl)thiourée [French] [ACD/IUPAC Name]
51604-43-4 [RN]
methylmethoxythiourea
N-(Methoxymethyl)thiourea
Thiourea, N-(methoxymethyl)- [ACD/Index Name]
(METHOXYMETHYL)THIOUREA
METHOXYMETHYLTHIOUREA
MFCD00070646 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 192.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 70.3±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.66
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.66
Polar Surface Area: 79 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 101.9±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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.256  (Modified Grain method)
    Subcooled liquid VP: 0.263 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):  4.022e+005
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.057e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -5.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.6374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.5706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0426
 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):  35.1 Pa (0.263 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-008 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-006 
       Mackay model           :  6.84E-006 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8154 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7925  hours   (330.2 days)
    Half-Life from Model Lake : 8.654E+004  hours   (3606 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.238           1.86         1000       
   Water     47              360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 358 hr

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