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Search term: MF = 'C_{16}H_{20}N_{2}O_{4}S'
ChemSpider 2D Image | 3,3'-Sulfanediylbis[N-(2-furylmethyl)propanamide] | C16H20N2O4S

3,3'-Sulfanediylbis[N-(2-furylmethyl)propanamide]

  • Molecular FormulaC16H20N2O4S
  • Average mass336.406 Da
  • Monoisotopic mass336.114380 Da
  • ChemSpider ID484372

More details:

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

3,3'-Sulfandiylbis[N-(2-furylmethyl)propanamid] [German] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(2-furylmethyl)propanamide] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(2-furylméthyl)propanamide] [French] [ACD/IUPAC Name]
Propanamide, 3,3'-thiobis[N-(2-furanylmethyl)- [ACD/Index Name]
3,3'-thiobis(N-(furan-2-ylmethyl)propanamide)
3,3'-thiobis[N-(2-furylmethyl)propanamide]
315677-74-8 [RN]
cid_557197
N-(2-furylmethyl)-3-{2-[N-(2-furylmethyl)carbamoyl]ethylthio}propanamide
N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000104887 [DBID]
SMR000054818 [DBID]
ZINC02679373 [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: 642.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.2±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.57
ACD/KOC (pH 5.5): 161.93
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 161.93
Polar Surface Area: 110 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 273.4±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-009 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):  1049
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0077
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7830
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.9066 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.612 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.341E+004
      Log Koc:  4.728 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.797E+011  hours   (2.832E+010 days)
    Half-Life from Model Lake : 7.414E+012  hours   (3.089E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.82e-005       0.92         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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