ChemSpider 2D Image | YT6475000 | C8H10N2OS

YT6475000

  • Molecular FormulaC8H10N2OS
  • Average mass182.243 Da
  • Monoisotopic mass182.051376 Da
  • ChemSpider ID630947

More details:

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

(2-methoxyphenyl)thiourea
1-(2-METHOXYPHENYL)-2-THIOUREA
1-(2-Methoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)thiourea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)thiourée [French] [ACD/IUPAC Name]
1516-37-6 [RN]
MFCD00022162 [MDL number]
Thiourea, N-(2-methoxyphenyl)- [ACD/Index Name]
YT6475000
(2-Methoxy-phenyl)-thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

361321_ALDRICH [DBID]
AI3-61348 [DBID]
AIDS114904 [DBID]
AIDS-114904 [DBID]
BRN 0778949 [DBID]
CCRIS 4693 [DBID]
Maybridge1_008948 [DBID]
NSC 523842 [DBID]
NSC523842 [DBID]
SDCCGMLS-0064695.P001 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 307.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.7±28.4 °C
Index of Refraction: 1.678
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 74.08
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 74.08
Polar Surface Area: 79 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 141.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-005  (Modified Grain method)
    MP  (exp database):  155-157 deg C
    Subcooled liquid VP: 0.00114 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):  7.179e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0028
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5251
   Biowin6 (MITI Non-Linear Model):   0.4933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0151
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 7.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.000999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7291 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.23
      Log Koc:  1.153 

 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 = 0.095 (BCF = 1.245)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+005  hours   (6395 days)
    Half-Life from Model Lake : 1.674E+006  hours   (6.977E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0555          4.37         1000       
   Water     41.6            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 948 hr

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