ChemSpider 2D Image | 1-Benzothiophen-2-yl[4-(dimethylamino)phenyl]methanol | C17H17NOS

1-Benzothiophen-2-yl[4-(dimethylamino)phenyl]methanol

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID206965

More details:

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

1-Benzothiophen-2-yl[4-(dimethylamino)phenyl]methanol [ACD/IUPAC Name]
1-Benzothiophen-2-yl[4-(dimethylamino)phenyl]methanol [German] [ACD/IUPAC Name]
1-Benzothiophén-2-yl[4-(diméthylamino)phényl]méthanol [French] [ACD/IUPAC Name]
6314-39-2 [RN]
Benzo[b]thiophene-2-methanol, α-[4-(dimethylamino)phenyl]- [ACD/Index Name]
(1-BENZOTHIOPHEN-2-YL)[4-(DIMETHYLAMINO)PHENYL]METHANOL
1-benzothiophen-2-yl-(4-dimethylaminophenyl)methanol
69856-09-3 [RN]
Benzo[b]thiophen-2-yl(4-(dimethylamino)phenyl)methanol
BENZOTHIOPHEN-2-YL-(4-DIMETHYLAMINOPHENYL)METHANOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC40282 [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: 477.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.5±27.3 °C
Index of Refraction: 1.692
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 900.49
ACD/KOC (pH 5.5): 4322.04
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1062.72
ACD/KOC (pH 7.4): 5100.67
Polar Surface Area: 52 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 228.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  7.391
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.1071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0104
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0909
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.6336 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.442 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1617
      Log Koc:  3.209 

 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 = 1.640 (BCF = 43.69)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.66E+007  hours   (2.775E+006 days)
    Half-Life from Model Lake : 7.265E+008  hours   (3.027E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00327         0.915        1000       
   Water     11.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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