ChemSpider 2D Image | N-[4-(Dimethylamino)benzyl]-1,3-benzothiazol-2-amine | C16H17N3S

N-[4-(Dimethylamino)benzyl]-1,3-benzothiazol-2-amine

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID830560

More details:

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

2-Benzothiazolamine, N-[[4-(dimethylamino)phenyl]methyl]- [ACD/Index Name]
N-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)benzyl]amine
N-[4-(Dimethylamino)benzyl]-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-[4-(Diméthylamino)benzyl]-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
N-{[4-(dimethylamino)phenyl]methyl}-1,3-benzothiazol-2-amine
708294-88-6 [RN]
AC1LIK7I
AGN-PC-0JYJJ8
Benzothiazol-2-yl-(4-dimethylamino-benzyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/06440010 [DBID]
BAS 06805146 [DBID]
ZINC00562832 [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: 458.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.1±29.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 874.16
    ACD/KOC (pH 5.5): 4156.57
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1097.24
    ACD/KOC (pH 7.4): 5217.30
    Polar Surface Area: 56 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 224.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-008  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  4.511
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1736
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1832  (months      )
   Biowin4 (Primary Survey Model) :   3.0425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3626
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4465
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 14.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.3591 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.136 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.388E+004
      Log Koc:  4.642 

 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 = 2.484 (BCF = 304.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.649E+009  hours   (1.104E+008 days)
    Half-Life from Model Lake :  2.89E+010  hours   (1.204E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.41e-006       0.705        1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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