ChemSpider 2D Image | 2-Amino-4-(p-nitrophenyl)thiazole | C9H7N3O2S

2-Amino-4-(p-nitrophenyl)thiazole

  • Molecular FormulaC9H7N3O2S
  • Average mass221.236 Da
  • Monoisotopic mass221.025894 Da
  • ChemSpider ID15570

More details:

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

2-Amino-4-(p-nitrophenyl)thiazole
2104-09-8 [RN]
2-Amino-4-(4-nitrophenyl)thiazole
2-Thiazolamine, 4-(4-nitrophenyl)- [ACD/Index Name]
4-(4-Nitrophenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(4-Nitrophenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(4-Nitrophényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(4-nitrophenyl)-1,3-thiazole-2-ylamine
4-(4-Nitrophenyl)-2-thiazolamine
4-(4-Nitro-phenyl)-thiazol-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00170222 [DBID]
08.09.2104 [DBID]
2104/9/8 0:00:00 [DBID]
658499_ALDRICH [DBID]
A0232/0010471 [DBID]
AB-601/30964017 [DBID]
AI3-62320 [DBID]
BRN 0200321 [DBID]
EU-0036905 [DBID]
ZINC00024005 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 448.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±21.8 °C
Index of Refraction: 1.693
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.65
ACD/KOC (pH 5.5): 237.32
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.67
Polar Surface Area: 113 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 151.5±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  121.4
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1231.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -10.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1034
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2502
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1329
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 13.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  3.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3592 E-12 cm3/molecule-sec
      Half-Life =     3.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.024 

 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 = 1.154 (BCF = 14.25)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.124E+009  hours   (8.85E+007 days)
    Half-Life from Model Lake : 2.317E+010  hours   (9.654E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       3.77e-006       76.4         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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