ChemSpider 2D Image | 2-{[4-(Methylsulfanyl)benzyl]amino}-1-butanol | C12H19NOS

2-{[4-(Methylsulfanyl)benzyl]amino}-1-butanol

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2251991

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

1-Butanol, 2-[[[4-(methylthio)phenyl]methyl]amino]- [ACD/Index Name]
2-{[4-(Methylsulfanyl)benzyl]amino}-1-butanol [ACD/IUPAC Name]
2-{[4-(Methylsulfanyl)benzyl]amino}-1-butanol [German] [ACD/IUPAC Name]
2-{[4-(Méthylsulfanyl)benzyl]amino}-1-butanol [French] [ACD/IUPAC Name]
(2S)-2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
2-({[4-(METHYLSULFANYL)PHENYL]METHYL}AMINO)BUTAN-1-OL
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
2-{[4-(methylsulfanyl)benzyl]amino}butan-1-ol
2-{[4-(methylthio)benzyl]amino}butan-1-ol
774556-33-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42886761 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 376.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 181.8±23.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 67.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 20.58
    Polar Surface Area: 58 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 208.2±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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.78E-007  (Modified Grain method)
        Subcooled liquid VP: 6.14E-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):  5593
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12330 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.35E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.185E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -9.863  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.933
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9528
       Biowin2 (Non-Linear Model)     :   0.8846
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8856  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2623
       Biowin6 (MITI Non-Linear Model):   0.1085
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4841
     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):  0.000819 Pa (6.14E-006 mm Hg)
      Log Koa (Koawin est  ): 11.933
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00366 
           Octanol/air (Koa) model:  0.21 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.117 
           Mackay model           :  0.227 
           Octanol/air (Koa) model:  0.944 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 120.8348 E-12 cm3/molecule-sec
          Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.062 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  543.2
          Log Koc:  2.735 
    
     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 = 0.245 (BCF = 1.757)
           log Kow used: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.624E+008  hours   (1.093E+007 days)
        Half-Life from Model Lake : 2.862E+009  hours   (1.193E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       7.29e-005       2.12         1000       
       Water     22.1            360          1000       
       Soil      77.9            720          1000       
       Sediment  0.0842          3.24e+003    0          
         Persistence Time: 717 hr
    
    
    
    
                        

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