ChemSpider 2D Image | N,N-Diethyl-N'-[(8alpha,10xi)-6-propylergolin-8-yl]sulfuric diamide | C21H32N4O2S

N,N-Diethyl-N'-[(8α,10ξ)-6-propylergolin-8-yl]sulfuric diamide

  • Molecular FormulaC21H32N4O2S
  • Average mass404.569 Da
  • Monoisotopic mass404.224609 Da
  • ChemSpider ID113926
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

Diamide N,N-diéthyl-N'-[(8α,10ξ)-6-propylergolin-8-yl]sulfurique [French] [ACD/IUPAC Name]
N,N-Diethyl-N'-[(8α,10ξ)-6-propylergolin-8-yl]schwefeldiamid [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-[(8α,10ξ)-6-propylergolin-8-yl]sulfuric diamide [ACD/IUPAC Name]
Sulfamide, N,N-diethyl-N'-[(8α,10ξ)-6-propylergolin-8-yl]- [ACD/Index Name]
104317-90-0 [RN]
Cqp 201-403
Cqp-201-403

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.3±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.30
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 28.09
ACD/KOC (pH 7.4): 202.41
Polar Surface Area: 77 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 319.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  6.902
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.798
      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)    :  -0.3456
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1195
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.4795 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.014 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+006
      Log Koc:  6.145 

 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 = 1.569 (BCF = 37.08)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.394E+011  hours   (1.414E+010 days)
    Half-Life from Model Lake : 3.702E+012  hours   (1.543E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.76e-005       0.701        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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