ChemSpider 2D Image | terguride | C20H28N4O

terguride

  • Molecular FormulaC20H28N4O
  • Average mass340.462 Da
  • Monoisotopic mass340.226318 Da
  • ChemSpider ID392004
  • defined stereocentres - 3 of 3 defined stereocentres


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

1-((5R,8S,10R)-6-Methyl-8-ergolinyl)-3,3-diethylurea
1,1-Diethyl-3-(6-methylergolin-8α-yl)urea
1,1-Diethyl-3-[(8α)-6-methylergolin-8-yl]harnstoff [German] [ACD/IUPAC Name]
1,1-Diethyl-3-[(8α)-6-methylergolin-8-yl]urea [ACD/IUPAC Name]
1,1-Diéthyl-3-[(8α)-6-méthylergolin-8-yl]urée [French] [ACD/IUPAC Name]
253-624-2 [EINECS]
37686-84-3 [RN]
37686-85-4 [RN]
6-Methyl-8a-(diethylcarbamoylamino)ergoline
6-Methyl-8α-(diethylcarbamoylamino)ergoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21OJT43Q88 [DBID]
5437 [DBID]
ZK 31224 [DBID]
BRN 0766582 [DBID]
D01348 [DBID]
MLS000069833 [DBID]
Prestwick0_000945 [DBID]
Prestwick1_000945 [DBID]
SH-406 [DBID]
SMR000058934 [DBID]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 101.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.64
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 43.54
    ACD/KOC (pH 7.4): 338.22
    Polar Surface Area: 51 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 281.0±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) =  2.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.22E-011  (Modified Grain method)
        Subcooled liquid VP: 9.1E-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):  7.254
           log Kow used: 2.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  44.759 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 :   2.25E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.459E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.20  (KowWin est)
      Log Kaw used:  -15.036  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.236
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4895
       Biowin2 (Non-Linear Model)     :   0.0524
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0423  (months      )
       Biowin4 (Primary Survey Model) :   2.9315  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2538
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1715
     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):  1.21E-006 Pa (9.1E-009 mm Hg)
      Log Koa (Koawin est  ): 17.236
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.47 
           Octanol/air (Koa) model:  4.23E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 332.7684 E-12 cm3/molecule-sec
          Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.143 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.507E+005
          Log Koc:  5.399 
    
     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 = 0.994 (BCF = 9.865)
           log Kow used: 2.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.801E+013  hours   (2.001E+012 days)
        Half-Life from Model Lake : 5.238E+014  hours   (2.182E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.48  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.38  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       2.1e-008        0.771        1000       
       Water     19.2            1.44e+003    1000       
       Soil      80.7            2.88e+003    1000       
       Sediment  0.099           1.3e+004     0          
         Persistence Time: 2.09e+003 hr
    
    
    
    
                        

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