ChemSpider 2D Image | U56LDN9FFT | C10H16N2O3S

U56LDN9FFT

  • Molecular FormulaC10H16N2O3S
  • Average mass244.311 Da
  • Monoisotopic mass244.088165 Da
  • ChemSpider ID14288

More details:

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

29430-15-7 [RN]
3'-[1-Hydroxy-2-(methylamino)ethyl]methanesulfonanilide
3354-67-4 [RN]
37571-84-9 [RN]
732186-16-2 [RN]
amidephrine
AMIDEPHRINE, (-)-
AMIDEPHRINE, (+)-
Methanesulfonamide, N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]- [ACD/Index Name]
N-(3-(1-Hydroxy-2-(methylamino)ethyl)phenyl)methanesulfonamide
More...

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

7E2P22546V [DBID]
MJ 1996 [DBID]
NI24N176MY [DBID]
UNII:7E2P22546V [DBID]
UNII:NI24N176MY [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: 430.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 214.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 62.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 186.3±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  3.664e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9438
   Biowin2 (Non-Linear Model)     :   0.8541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6643
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 11.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.7059 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.32
      Log Koc:  1.125 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.49E+010  hours   (2.704E+009 days)
    Half-Life from Model Lake :  7.08E+011  hours   (2.95E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.29e-006       1.38         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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