ChemSpider 2D Image | N,N-Diethyl-N'-(1-ethyl-6-methylergolin-8-yl)sulfuric diamide | C21H32N4O2S

N,N-Diethyl-N'-(1-ethyl-6-methylergolin-8-yl)sulfuric diamide

  • Molecular FormulaC21H32N4O2S
  • Average mass404.569 Da
  • Monoisotopic mass404.224609 Da
  • ChemSpider ID8606788

More details:






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

Diamide N,N-diéthyl-N'-(1-éthyl-6-méthylergolin-8-yl)sulfurique [French] [ACD/IUPAC Name]
N,N-Diethyl-N'-(1-ethyl-6-methylergolin-8-yl)schwefeldiamid [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-(1-ethyl-6-methylergolin-8-yl)sulfuric diamide [ACD/IUPAC Name]
Sulfamide, N,N-diethyl-N'-(1-ethyl-6-methylergolin-8-yl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.6±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 113.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 21.31
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 112.26
ACD/KOC (pH 7.4): 830.24
Polar Surface Area: 66 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 310.4±7.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-009 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):  6.18
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4590
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9006  (months      )
   Biowin4 (Primary Survey Model) :   2.8390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3946
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2251
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.8455 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.581 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+006
      Log Koc:  6.098 

 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 = 1.612 (BCF = 40.97)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.114E+010  hours   (8.809E+008 days)
    Half-Life from Model Lake : 2.306E+011  hours   (9.61E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       7.62e-005       0.719        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.269           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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