ChemSpider 2D Image | LT9970000 | C14H21NO3

LT9970000

  • Molecular FormulaC14H21NO3
  • Average mass251.321 Da
  • Monoisotopic mass251.152145 Da
  • ChemSpider ID39512

More details:

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

262-302-0 [EINECS]
3-Furancarboxamide, N-cyclohexyl-N-methoxy-2,5-dimethyl- [ACD/Index Name]
60568-05-0 [RN]
Furmecyclox
LT9970000
MFCD00466943
N-Cyclohexyl-N-methoxy-2,5-dimethyl-3-furamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methoxy-2,5-dimethyl-3-furamide [ACD/IUPAC Name]
N-Cyclohexyl-N-méthoxy-2,5-diméthyl-3-furamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N-methoxy-2,5-dimethyl-3-furanamid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S3UB8K4YYS [DBID]
34347_RIEDEL [DBID]
BAS 389 [DBID]
Caswell No. 907B [DBID]
EPA Pesticide Chemical Code 122601 [DBID]
GUS 215 [DBID]
UNII:S3UB8K4YYS [DBID]
UNII-S3UB8K4YYS [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.30
ACD/KOC (pH 5.5): 948.94
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.30
ACD/KOC (pH 7.4): 948.94
Polar Surface Area: 43 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 227.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-005  (Modified Grain method)
    MP  (exp database):  33 deg C
    Subcooled liquid VP: 9.87E-005 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):  4.192
       log Kow used: 4.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.278 mg/L
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7372
   Biowin2 (Non-Linear Model)     :   0.6443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1671
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6431
 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):  0.0132 Pa (9.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00817 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0258 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1550
      Log Koc:  3.190 

 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 = 2.676 (BCF = 474.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+005  hours   (5613 days)
    Half-Life from Model Lake :  1.47E+006  hours   (6.124E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0337          2.88         1000       
   Water     11.9            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  6.79            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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