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


More details:



Featured data source



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]
21OJT43Q88
253-624-2 [EINECS]
37686-84-3 [RN]
37686-85-4 [RN]
5437
More...

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

ZK 31224 [DBID]
BRN 0766582 [DBID]
D01348 [DBID]
MLS000069833 [DBID]
Prestwick0_000945 [DBID]
Prestwick1_000945 [DBID]
SH-406 [DBID]
SMR000058934 [DBID]
SPBio_003069 [DBID]
T165_SIGMA [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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