ChemSpider 2D Image | (S)-N-(4-Formyl-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide | C23H25NO7

(S)-N-(4-Formyl-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide

  • Molecular FormulaC23H25NO7
  • Average mass427.447 Da
  • Monoisotopic mass427.163116 Da
  • ChemSpider ID294349
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-N-(4-Formyl-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide
Acetamide, N-(4-formyl-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-
Acetamide, N-[(7S)-4-formyl-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]- [ACD/Index Name]
N-[(7S)-4-Formyl-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamid [German] [ACD/IUPAC Name]
N-[(7S)-4-Formyl-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide [ACD/IUPAC Name]
N-[(7S)-4-Formyl-1,2,3,10-tétraméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-7-yl]acétamide [French] [ACD/IUPAC Name]
2730-82-7 [RN]
Acetamide, N-(4-formyl-5,6,7,9-tetrahydro-1,2,3,10- tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-
N-(4-Formyl-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide
N-[(10S)-6-formyl-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

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

NCI60_002853 [DBID]
NSC328403 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 429.7±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 76.27
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 76.27
Polar Surface Area: 100 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 330.8±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.98E-011 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):  93.77
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.417E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -17.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1487
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   3.7640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6805
   Biowin6 (MITI Non-Linear Model):   0.2099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5451
 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):  7.97E-009 Pa (5.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  4.99E+006 
   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 = 306.9215 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.055000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.763 Min
   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    :  413.7
      Log Koc:  2.617 

 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 = 0.511 (BCF = 3.242)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+016  hours   (1.128E+015 days)
    Half-Life from Model Lake : 2.954E+017  hours   (1.231E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.06e-008       0.284        1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement