ChemSpider 2D Image | bipenamol | C14H15NOS

bipenamol

  • Molecular FormulaC14H15NOS
  • Average mass245.340 Da
  • Monoisotopic mass245.087433 Da
  • ChemSpider ID40019

More details:






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

(2-((2-(Aminomethyl)phenyl)thio)phenyl)methanol
(2-{[2-(Aminomethyl)phenyl]sulfanyl}phenyl)methanol [ACD/IUPAC Name]
(2-{[2-(Aminomethyl)phenyl]sulfanyl}phenyl)methanol [German] [ACD/IUPAC Name]
(2-{[2-(Aminométhyl)phényl]sulfanyl}phényl)méthanol [French] [ACD/IUPAC Name]
2-[[2-(Aminomethyl)phenyl]thio]benzenemethanol
2-[2-(Aminomethyl)phenylthio]benzyl alcohol
5673
79467-22-4 [RN]
Benzenemethanol, 2-[[2-(aminomethyl)phenyl]thio]- [ACD/Index Name]
bipenamol [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49DCB7156W [DBID]
MFCD00075349 [DBID]
346314_ALDRICH [DBID]
UNII:49DCB7156W [DBID]
UNII-49DCB7156W [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 384.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 186.1±26.5 °C
Index of Refraction: 1.671
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 20.77
Polar Surface Area: 72 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 197.6±5.0 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) =  2.45
    Log Kow (Exper. database match) =  2.39
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    MP  (exp database):  96-98 deg C
    Subcooled liquid VP: 1.69E-007 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):  2326
       log Kow used: 2.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2405.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (exp database)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8414  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1310
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3680
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7254 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2619
      Log Koc:  3.418 

 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 = 0.490 (BCF = 3.092)
       log Kow used: 2.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.368E+009  hours   (2.654E+008 days)
    Half-Life from Model Lake : 6.947E+010  hours   (2.895E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       6.77e-006       4.03         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 746 hr




                    

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