Found 1 result

Search term: MVVGSPCXHRFDDR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | SJ7360000 | C13H9NOS

SJ7360000

  • Molecular FormulaC13H9NOS
  • Average mass227.282 Da
  • Monoisotopic mass227.040482 Da
  • ChemSpider ID10181821

More details:

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

2-(1,3-Benzothiazol-2-yl)phenol [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)phenol [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)phénol [French] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)benzothiazole
2-(benzo[d]thiazol-2-yl) phenol
2-(o-Hydroxyphenyl)benzothiazole
222-299-9 [EINECS]
3411-95-8 [RN]
o-(2-Benzothiazolyl)phenol
Phenol, 2- (2-benzothiazolyl)-
More...

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

MFCD00022869 [DBID]
632589_ALDRICH [DBID]
e2 [DBID]
MFCD00021807 [DBID]
NSC 5051 [DBID]
NSC 58548 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.0±29.3 °C
Index of Refraction: 1.719
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.16
ACD/KOC (pH 5.5): 2409.17
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 259.02
ACD/KOC (pH 7.4): 1672.25
Polar Surface Area: 61 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 170.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  175-193 @ 3 mm Hg deg C
    Subcooled liquid VP: 1.59E-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):  134.7
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7552
   Biowin2 (Non-Linear Model)     :   0.6659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1659
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  5.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1096 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.222E+004
      Log Koc:  4.794 

 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 = 1.959 (BCF = 90.92)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+008  hours   (1.23E+007 days)
    Half-Life from Model Lake :  3.22E+009  hours   (1.342E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       6.71e-005       7.11         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.649           3.24e+003    0          
     Persistence Time: 784 hr

Click to predict properties on the Chemicalize site


Advertisement