Found 1 result

Search term: ADRCREMWPUFGDU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(2-Benzothiazolyl)-N,N-diethylbenzenamine | C17H18N2S

4-(2-Benzothiazolyl)-N,N-diethylbenzenamine

  • Molecular FormulaC17H18N2S
  • Average mass282.403 Da
  • Monoisotopic mass282.119080 Da
  • ChemSpider ID167871

More details:

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

10205-57-9 [RN]
4-(1,3-Benzothiazol-2-yl)-N,N-diethylanilin [German] [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-yl)-N,N-diethylaniline [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-yl)-N,N-diéthylaniline [French] [ACD/IUPAC Name]
4-(2-Benzothiazolyl)-N,N-diethylbenzenamine
Benzenamine, 4-(2-benzothiazolyl)-N,N-diethyl- [ACD/Index Name]
(4-benzothiazol-2-ylphenyl)diethylamine
(4-Benzothiazol-2-yl-phenyl)-diethyl-amine
[4-(1,3-benzothiazol-2-yl)phenyl]diethylamine
2-(4/'-diethylaminophenyl)benzothiazole
More...

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

NSC33011 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±29.3 °C
    Index of Refraction: 1.653
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2338.96
    ACD/KOC (pH 5.5): 8749.60
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2557.14
    ACD/KOC (pH 7.4): 9565.77
    Polar Surface Area: 44 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 242.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.6946
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.761E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4078
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1094
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5660 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.544E+004
      Log Koc:  4.816 

 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 = 3.221 (BCF = 1665)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+006  hours   (5.093E+004 days)
    Half-Life from Model Lake : 1.333E+007  hours   (5.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0063          1.91         1000       
   Water     8.03            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement