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Search term: MF = 'C_{9}H_{8}N_{2}S'
ChemSpider 2D Image | MFCD06124126 | C9H8N2S

MFCD06124126

  • Molecular FormulaC9H8N2S
  • Average mass176.238 Da
  • Monoisotopic mass176.040817 Da
  • ChemSpider ID10200039

More details:

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

2-Thiazolamine, N-phenyl- [ACD/Index Name]
33142-18-6 [RN]
MFCD06124126
N-Phenyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-Phenyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-Phényl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
n-phenylthiazol-2-amine
[33142-18-6] [RN]
2-anilinothiazole
aniline-thiazole
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 297.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 133.9±22.6 °C
Index of Refraction: 1.678
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.29
ACD/KOC (pH 5.5): 530.50
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.77
ACD/KOC (pH 7.4): 570.38
Polar Surface Area: 53 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 138.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000535  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  145.2
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1036.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.544E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -7.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5580
   Biowin2 (Non-Linear Model)     :   0.5983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0877
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  0.413 

 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): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1023
      Log Koc:  3.010 

 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 = 1.642 (BCF = 43.83)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+006  hours   (4.335E+004 days)
    Half-Life from Model Lake : 1.135E+007  hours   (4.73E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0052          1.28         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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