ChemSpider 2D Image | PROTERGURIDE | C22H32N4O

PROTERGURIDE

  • Molecular FormulaC22H32N4O
  • Average mass368.516 Da
  • Monoisotopic mass368.257599 Da
  • ChemSpider ID64999

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,1-Diethyl-3-(6-propylergolin-8a-yl)urea
1,1-Diethyl-3-[(8α)-6-propylergolin-8-yl]harnstoff [German] [ACD/IUPAC Name]
1,1-Diethyl-3-[(8α)-6-propylergolin-8-yl]urea [ACD/IUPAC Name]
1,1-Diéthyl-3-[(8α)-6-propylergolin-8-yl]urée [French] [ACD/IUPAC Name]
10661OD4VE
77650-95-4 [RN]
N,N-Diethyl-N'-((8a)-6-propylergolin-8-yl)urea
PROTERGURIDE [INN]
Urea, N,N-diethyl-N'-[(8α)-6-propylergolin-8-yl]- [ACD/Index Name]
1-((5R,8S,10R)-6-Propyl-8-ergolinyl)-3,3-diethylurea
More...

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

5438 [DBID]
BRN 4720830 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.4±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 6.68
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 50.81
ACD/KOC (pH 7.4): 275.44
Polar Surface Area: 51 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 313.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.7111
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.342E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4762
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9803  (months      )
   Biowin4 (Primary Survey Model) :   2.8910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2384
   Biowin6 (MITI Non-Linear Model):   0.0018
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  2.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.5038 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.419 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.935E+005
      Log Koc:  5.951 

 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 = 1.750 (BCF = 56.28)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+013  hours   (1.183E+012 days)
    Half-Life from Model Lake : 3.096E+014  hours   (1.29E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.15e-007       0.747        1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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