ChemSpider 2D Image | alanycarb | C17H25N3O4S2

alanycarb

  • Molecular FormulaC17H25N3O4S2
  • Average mass399.528 Da
  • Monoisotopic mass399.128632 Da
  • ChemSpider ID7850539

  • Double-bond stereo - Double-bond stereo

More details:

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

13682368 [Beilstein]
2OV2N1R&SN1&VONUY1&S1 &&Z Form [WLN]
767O73WB8X
83130-01-2 [RN]
alanycarb [BSI] [ISO]
alanycarbe [French] [ISO]
Ethyl (Z)-3,7-dimethyl-6-oxo-9-(phenylmethyl)-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate
Ethyl (Z)-N-Benzyl-N-[[methyl(1-methylthioethylideneamino-oxycarbonyl)amino]thio]-b-alaninate
Ethyl N-[[methyl[[[[(1Z)-1-(methylthio)ethylidene]amino]oxy]carbonyl]amino]thio]-N-(phenylmethyl)alaninate
Ethyl N-benzyl-N-({methyl[({(Z)-[1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-β-alaninate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OK 135 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.25
ACD/KOC (pH 5.5): 1594.92
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.25
ACD/KOC (pH 7.4): 1594.93
Polar Surface Area: 122 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 337.1±7.0 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) =  3.16
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    MP  (exp database):  47 deg C
    VP  (exp database):  3.50E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.78E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.629
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.524 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.20E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -7.425  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5013
 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):  7.71E-006 Pa (5.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.0176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8812 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4415
      Log Koc:  3.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.941 (BCF = 87.32)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  9.2E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.272E+006  hours   (5.3E+004 days)
    Half-Life from Model Lake : 1.388E+007  hours   (5.782E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00929         7.81         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.731           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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