ChemSpider 2D Image | 2-{[(5-Methyl-2-furyl)methyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile | C21H28N2OS

2-{[(5-Methyl-2-furyl)methyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID1271864

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

2-{[(5-Methyl-2-furyl)methyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-{[(5-Methyl-2-furyl)methyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
2-{[(5-Méthyl-2-furyl)méthyl]amino}-4,5,6,7,8,9,10,11,12,13-décahydrocyclododéca[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Cyclododeca[b]thiophene-3-carbonitrile, 4,5,6,7,8,9,10,11,12,13-decahydro-2-[[(5-methyl-2-furanyl)methyl]amino]- [ACD/Index Name]
2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile
2-{[(5-methylfuran-2-yl)methyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile
380644-80-4 [RN]
AC1LTG00
AGN-PC-0K6QPT
AKOS003681539
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/13008301 [DBID]
ZINC01762792 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36620.48
ACD/KOC (pH 5.5): 64312.62
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36620.76
ACD/KOC (pH 7.4): 64313.11
Polar Surface Area: 77 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 315.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-010  (Modified Grain method)
    Subcooled liquid VP: 7.3E-008 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):  0.2416
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0933
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0441
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7567
 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):  9.73E-006 Pa (7.3E-008 mm Hg)
  Log Koa (Koawin est  ): 10.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.00416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.4118 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.186 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+006
      Log Koc:  6.002 

 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 = 3.910 (BCF = 8119)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        786  hours   (32.75 days)
    Half-Life from Model Lake :       8733  hours   (363.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0126          0.662        1000       
   Water     4.12            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

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