ChemSpider 2D Image | 1-(2-Pyrimidinyl)-3-[3-(2-pyrimidinylsulfanyl)propyl]urea | C12H14N6OS

1-(2-Pyrimidinyl)-3-[3-(2-pyrimidinylsulfanyl)propyl]urea

  • Molecular FormulaC12H14N6OS
  • Average mass290.344 Da
  • Monoisotopic mass290.094971 Da
  • ChemSpider ID5254554

More details:

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

1-(2-Pyrimidinyl)-3-[3-(2-pyrimidinylsulfanyl)propyl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Pyrimidinyl)-3-[3-(2-pyrimidinylsulfanyl)propyl]urea [ACD/IUPAC Name]
1-(2-Pyrimidinyl)-3-[3-(2-pyrimidinylsulfanyl)propyl]urée [French] [ACD/IUPAC Name]
Urea, N-2-pyrimidinyl-N'-[3-(2-pyrimidinylthio)propyl]- [ACD/Index Name]
1-(pyrimidin-2-yl)-3-(3-(pyrimidin-2-ylthio)propyl)urea
3-(pyrimidin-2-yl)-1-[3-(pyrimidin-2-ylsulfanyl)propyl]urea
899968-81-1 [RN]

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

SDCCGMLS-0065745.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.32
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.31
Polar Surface Area: 118 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 213.8±5.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  1298
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.652E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -11.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.2471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3415
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5987 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127
      Log Koc:  2.104 

 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 = 0.230 (BCF = 1.7)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+010  hours   (6.176E+008 days)
    Half-Life from Model Lake : 1.617E+011  hours   (6.738E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.49e-006       11.4         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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