ChemSpider 2D Image | 4-hydrazinothieno[3,2-d]pyrimidine | C6H6N4S

4-hydrazinothieno[3,2-d]pyrimidine

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID2057981

More details:

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

4-Hydrazinothieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-hydrazinothieno[3,2-d]pyrimidine [ACD/IUPAC Name]
4-Hydrazinothiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
thieno[3,2-d]pyrimidine, 4-hydrazinyl- [ACD/Index Name]
{thieno[3,2-d]pyrimidin-4-yl}hydrazine
16229-26-8 [RN]
4-HYDRAZINO THIENO[3,2-D]PYRIMIDINE
4-Hydrazinylthieno[3,2-d]pyrimidine
thieno[3,2-d]pyrimidin-4-ylhydrazine
Thieno[3,2-D]Pyrimidin-4-Yl-Hydrazine
More...

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

CCRIS 4693 [DBID]
MFCD01763693 [DBID]
ZINC00160074 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-31855]

    • Safety:

      20/21/22 Novochemy [NC-31855]
      20/21/36/37/39 Novochemy [NC-31855]
      GHS07; GHS09 Novochemy [NC-31855]
      H332; H403 Novochemy [NC-31855]
      Irritant SynQuest 7H39-1-07
      P332+P313; P305+P351+P338 Novochemy [NC-31855]
      R52/53 Novochemy [NC-31855]
      Warning Novochemy [NC-31855]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 408.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.5±23.2 °C
Index of Refraction: 1.844
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 30.20
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 86.88
Polar Surface Area: 92 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 94.4±3.0 dyne/cm
Molar Volume: 106.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000506 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):  1.475e+004
       log Kow used: 0.75 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.754E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8319  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.0675 Pa (0.000506 mm Hg)
  Log Koa (Koawin est  ): 11.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-005 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345
      Log Koc:  2.538 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+009  hours   (1.373E+008 days)
    Half-Life from Model Lake : 3.596E+010  hours   (1.498E+009 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       5.24e-006       1.28         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

Click to predict properties on the Chemicalize site


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