ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfanyl]-6-hydrazino-5-pyrimidinamine | C10H10ClN5S

4-[(4-Chlorophenyl)sulfanyl]-6-hydrazino-5-pyrimidinamine

  • Molecular FormulaC10H10ClN5S
  • Average mass267.738 Da
  • Monoisotopic mass267.034546 Da
  • ChemSpider ID12076967

More details:

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

4-[(4-Chlorophenyl)sulfanyl]-6-hydrazino-5-pyrimidinamine [ACD/IUPAC Name]
4-[(4-Chlorophényl)sulfanyl]-6-hydrazino-5-pyrimidinamine [French] [ACD/IUPAC Name]
4-[(4-Chlorophenyl)sulfanyl]-6-hydrazinopyrimidin-5-amine
4-[(4-Chlorphenyl)sulfanyl]-6-hydrazino-5-pyrimidinamin [German] [ACD/IUPAC Name]
5-Pyrimidinamine, 4-[(4-chlorophenyl)thio]-6-hydrazinyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 478.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.9±28.7 °C
Index of Refraction: 1.739
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.18
ACD/KOC (pH 5.5): 322.22
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.24
ACD/KOC (pH 7.4): 350.83
Polar Surface Area: 115 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 175.6±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  4169
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2039
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5678
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3212
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 14.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4467 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1750
      Log Koc:  3.243 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.742E+012  hours   (1.559E+011 days)
    Half-Life from Model Lake : 4.082E+013  hours   (1.701E+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       5.62e-009       15.6         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement