ChemSpider 2D Image | Diethyl (6-cyano-3,4-dihydro-2H-pyran-2,3-diyl)biscarbamate | C12H17N3O5

Diethyl (6-cyano-3,4-dihydro-2H-pyran-2,3-diyl)biscarbamate

  • Molecular FormulaC12H17N3O5
  • Average mass283.280 Da
  • Monoisotopic mass283.116821 Da
  • ChemSpider ID2032475

More details:

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

(6-Cyano-3,4-dihydro-2H-pyrane-2,3-diyl)biscarbamate de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-(6-cyano-3,4-dihydro-2H-pyran-2,3-diyl)bis-, diethyl ester [ACD/Index Name]
Diethyl (6-cyano-3,4-dihydro-2H-pyran-2,3-diyl)biscarbamate [ACD/IUPAC Name]
Diethyl-(6-cyan-3,4-dihydro-2H-pyran-2,3-diyl)biscarbamat [German] [ACD/IUPAC Name]
681473-74-5 [RN]
AC1MBINT
AGN-PC-0KKI1O
AKOS004906608
diethyl (6-cyano-3,4-dihydro-2H-pyran-2,3-diyl)dicarbamate
ethyl N-[6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
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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: 485.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±28.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 67.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 72.08
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 71.69
    Polar Surface Area: 110 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 224.3±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  475.8
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -6.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7314
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3570
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 6.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  8.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  6.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.1063 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.74
      Log Koc:  1.443 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.989E-006  L/mol-sec
  Kb Half-Life at pH 8:    3667.046  years  
  Kb Half-Life at pH 7: 3.667E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+005  hours   (6832 days)
    Half-Life from Model Lake : 1.789E+006  hours   (7.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0517          1.53         1000       
   Water     49              900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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