ChemSpider 2D Image | 1-(2,3-Dimethyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourea | C14H18N4OS

1-(2,3-Dimethyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourea

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID1636004

More details:

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

1-(2,3-Dimethyl-6-chinoxalinyl)-3-(3-hydroxypropyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2,3-Dimethyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourea [ACD/IUPAC Name]
1-(2,3-Diméthyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,3-dimethyl-6-quinoxalinyl)-N'-(3-hydroxypropyl)- [ACD/Index Name]
1-(2,3-Dimethyl-quinoxalin-6-yl)-3-(3-hydroxy-propyl)-thiourea
1-(2,3-DIMETHYLQUINOXALIN-6-YL)-3-(3-HYDROXYPROPYL)THIOUREA
3-({[(2,3-dimethylquinoxalin-6-yl)amino]thioxomethyl}amino)propan-1-ol
N-(2,3-dimethyl-6-quinoxalinyl)-N'-(3-hydroxypropyl)thiourea

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

BAS 01991421 [DBID]
BIM-0021609.P001 [DBID]
CBMicro_021463 [DBID]
ZINC02834538 [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: 472.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.6±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.99
ACD/KOC (pH 5.5): 193.48
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 193.47
Polar Surface Area: 102 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 222.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  1.474e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0875
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3918
   Biowin6 (MITI Non-Linear Model):   0.1539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5509
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8486 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.1
      Log Koc:  2.017 

 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 = -0.462 (BCF = 0.3449)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+012  hours   (5.236E+010 days)
    Half-Life from Model Lake : 1.371E+013  hours   (5.712E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.99e-006       2.18         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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