ChemSpider 2D Image | Diethyl (3-amino-4-chloro-2,6-pyridinediyl)biscarbamate | C11H15ClN4O4

Diethyl (3-amino-4-chloro-2,6-pyridinediyl)biscarbamate

  • Molecular FormulaC11H15ClN4O4
  • Average mass302.714 Da
  • Monoisotopic mass302.078186 Da
  • ChemSpider ID263154

More details:

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

(3-Amino-4-chloro-2,6-pyridinediyl)biscarbamate de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-(3-amino-4-chloro-2,6-pyridinediyl)bis-, diethyl ester [ACD/Index Name]
Diethyl (3-amino-4-chloro-2,6-pyridinediyl)biscarbamate [ACD/IUPAC Name]
Diethyl-(3-amino-4-chlor-2,6-pyridindiyl)biscarbamat [German] [ACD/IUPAC Name]
68375-39-3 [RN]
Diethyl (3-amino-4-chloropyridine-2,6-diyl)dicarbamate
ETHYL N-[3-AMINO-4-CHLORO-6-(ETHOXYCARBONYLAMINO)PYRIDIN-2-YL]CARBAMATE

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

NSC169623 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 364.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.2±27.9 °C
Index of Refraction: 1.635
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.47
ACD/KOC (pH 5.5): 438.41
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.54
ACD/KOC (pH 7.4): 439.25
Polar Surface Area: 116 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 208.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-007  (Modified Grain method)
    Subcooled liquid VP: 7.52E-006 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):  124.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1918
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8811  (months      )
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3525
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5945
 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):  0.001 Pa (7.52E-006 mm Hg)
  Log Koa (Koawin est  ): 16.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0975 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3010 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681.5
      Log Koc:  2.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.233E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.972  years  
  Kb Half-Life at pH 7:     419.722  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.083 (BCF = 12.11)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+013  hours   (5.011E+011 days)
    Half-Life from Model Lake : 1.312E+014  hours   (5.467E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.92e-010       1.23         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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