Found 1 result

Search term: BAMMZILBCUFCAI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(Benzylsulfanyl)-5-nitroso-4,6-pyrimidinediamine | C11H11N5OS

2-(Benzylsulfanyl)-5-nitroso-4,6-pyrimidinediamine

  • Molecular FormulaC11H11N5OS
  • Average mass261.303 Da
  • Monoisotopic mass261.068420 Da
  • ChemSpider ID3407225

More details:

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

2-(Benzylsulfanyl)-5-nitroso-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-nitroso-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-nitroso-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-nitrosopyrimidine-4,6-diamine
4,6-Pyrimidinediamine, 5-nitroso-2-[(phenylmethyl)thio]- [ACD/Index Name]
52222-45-4 [RN]
5-Nitroso-2-[(phenylmethyl)thio]-4,6-pyrimidinediamine
2-benzylsulfanyl-5-nitrosopyrimidine-4,6-diamine
5-nitroso-2-(phenylmethylthio)pyrimidine-4,6-diamine
6-amino-2-(benzylsulfanyl)-5-nitrosopyrimidin-4-ylamine
More...

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

AB-323/25048402 [DBID]
ZINC04085872 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 550.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.745
    Molar Refractivity: 69.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.60
    ACD/KOC (pH 5.5): 344.45
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.61
    ACD/KOC (pH 7.4): 344.68
    Polar Surface Area: 133 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 70.1±7.0 dyne/cm
    Molar Volume: 172.2±7.0 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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  4028
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3514.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.833E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -13.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2837
   Biowin2 (Non-Linear Model)     :   0.0620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3952
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0141
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 14.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2852 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3227
      Log Koc:  3.509 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+012  hours   (1.13E+011 days)
    Half-Life from Model Lake : 2.958E+013  hours   (1.233E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.42e-009       1.24         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement