ChemSpider 2D Image | aminitrozole | C5H5N3O3S

aminitrozole

  • Molecular FormulaC5H5N3O3S
  • Average mass187.176 Da
  • Monoisotopic mass187.005157 Da
  • ChemSpider ID8468

More details:



Featured data source



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

140-40-9 [RN]
205-414-7 [EINECS]
288
2-Acetamido-5-nitrothiazole
Acetamide, N-(5-nitro-2-thiazolyl)- [ACD/Index Name]
aminitrozol [French] [INN]
aminitrozol [Spanish] [INN]
aminitrozole [INN]
aminitrozolum [Latin] [INN]
MFCD00022438 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9CBM60191Z [DBID]
33978_RIEDEL [DBID]
AIDS108682 [DBID]
AIDS-108682 [DBID]
AIDS159907 [DBID]
AIDS-159907 [DBID]
BRN 0167361 [DBID]
CCRIS 4693 [DBID]
CL 5279 [DBID]
Maybridge1_004150 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 83.20
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 79.94
Polar Surface Area: 116 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 117.1±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) =  0.67
    Log Kow (Exper. database match) =  1.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-008  (Modified Grain method)
    MP  (exp database):  264.5 deg C
    Subcooled liquid VP: 3.78E-005 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):  1605
       log Kow used: 1.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (exp database)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5635
   Biowin2 (Non-Linear Model)     :   0.6303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1030
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1209
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1660 E-12 cm3/molecule-sec
      Half-Life =    64.437 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.83
      Log Koc:  1.377 

 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 = 0.301 (BCF = 2)
       log Kow used: 1.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.63E+010  hours   (1.929E+009 days)
    Half-Life from Model Lake : 5.051E+011  hours   (2.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.24e-007       1.55e+003    1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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