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Search term: CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | N-Methylalanyl-3-methylvalyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)prolinamide | C25H38N4O3

N-Methylalanyl-3-methylvalyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)prolinamide

  • Molecular FormulaC25H38N4O3
  • Average mass442.594 Da
  • Monoisotopic mass442.294403 Da
  • ChemSpider ID20111516

More details:

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

N-Méthylalanyl-3-méthylvalyl-N-(1,2,3,4-tétrahydro-1-naphtalényl)prolinamide [French] [ACD/IUPAC Name]
N-Methylalanyl-3-methylvalyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)prolinamide [ACD/IUPAC Name]
N-Methylalanyl-3-methylvalyl-N-(1,2,3,4-tetrahydro-1-naphthalinyl)prolinamid [German] [ACD/IUPAC Name]
N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Prolinamide, N-methylalanyl-3-methylvalyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
(S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
1-{3,3-DIMETHYL-2-[2-(METHYLAMINO)PROPANAMIDO]BUTANOYL}-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PYRROLIDINE-2-CARBOXAMIDE
846550-95-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 199.06
Polar Surface Area: 91 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 384.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-015  (Modified Grain method)
    Subcooled liquid VP: 2.29E-012 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):  10.03
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68020 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1919
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7959  (months      )
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7851
 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):  3.05E-010 Pa (2.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+003 
       Octanol/air (Koa) model:  6.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2372 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.996E+006
      Log Koc:  6.300 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+014  hours   (1.358E+013 days)
    Half-Life from Model Lake : 3.555E+015  hours   (1.481E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.7e-005        1.79         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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