ChemSpider 2D Image | N-(4-{[(Adamantan-1-ylacetyl)carbamothioyl]amino}-2-methoxyphenyl)-2-furamide | C25H29N3O4S

N-(4-{[(Adamantan-1-ylacetyl)carbamothioyl]amino}-2-methoxyphenyl)-2-furamide

  • Molecular FormulaC25H29N3O4S
  • Average mass467.581 Da
  • Monoisotopic mass467.187866 Da
  • ChemSpider ID2231110

More details:

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

2-Furancarboxamide, N-[2-methoxy-4-[[thioxo[(2-tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]methyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(Adamantan-1-ylacetyl)carbamothioyl]amino}-2-methoxyphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-{[(Adamantan-1-ylacetyl)carbamothioyl]amino}-2-methoxyphenyl)-2-furamide [ACD/IUPAC Name]
N-[4-({[2-(Adamantan-1-yl)acétyl]carbamothioyl}amino)-2-méthoxyphényl]-2-furamide [French] [ACD/IUPAC Name]
708278-84-6 [RN]
AC1MGBAW
AGN-PC-0KN1KE
AKOS000467643
AP-970/42776971
Furan-2-carboxylic acid {4-[3-(2-adamantan-1-yl-acetyl)-thioureido]-2-methoxy-phenyl}-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.59
    ACD/KOC (pH 5.5): 3404.05
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 597.24
    ACD/KOC (pH 7.4): 3368.21
    Polar Surface Area: 125 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 348.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-016  (Modified Grain method)
    Subcooled liquid VP: 3.6E-013 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):  0.1744
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2517e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2516
 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):  4.8E-011 Pa (3.6E-013 mm Hg)
  Log Koa (Koawin est  ): 16.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+004 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4998 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.559E+004
      Log Koc:  4.551 

 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 = 2.745 (BCF = 555.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+011  hours   (6.043E+009 days)
    Half-Life from Model Lake : 1.582E+012  hours   (6.592E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00912         1.13         1000       
   Water     5.4             4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  7.65            3.89e+004    0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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