ChemSpider 2D Image | 4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoic acid | C29H30N2O2

4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoic acid

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID113521

More details:

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

4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(5,7,7,10,10-pentaméthyl-7,8,9,10-tétrahydro-5H-benzo[b]naphto[2,3-e][1,4]diazépin-12-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(7,8,9,10-tetrahydro-5,7,7,10,10-pentamethyl-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)- [ACD/Index Name]
172705-89-4 [RN]
4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]cyclohepta[1,2-b]naphthalen-12-yl)-benzoic acid
4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
4-(5H-2,3-(2,5-Dimethyl-2,5-hexano)-5-methyldibenzo(b,e)(1,4)-diazepin-11-yl)benzoic acid
4-(7,8,9,10-Tetrahydro-5,7,7,10,10-pentamethyl-5H-benzo(b)naphtho(2,3-e)(1,4)diazepin-12-yl)benzoic acid
Benzoic acid, 4-(7,8,9,10-tetrahydro-5,7,7,10,10-pentamethyl-5H-benzo(b)naphtho(2,3-e)(1,4)diazepin-12-yl)-

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

HX 600 [DBID]
HX-600 [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: 589.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 2678.14
ACD/KOC (pH 5.5): 3209.90
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 133.87
ACD/KOC (pH 7.4): 160.45
Polar Surface Area: 53 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 372.9±7.0 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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 3.55E-010 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):  0.0001419
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1425
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6279  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0456
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1900
 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):  4.73E-008 Pa (3.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.4 
       Octanol/air (Koa) model:  9.02E+003 
   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 = 212.6763 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  8.222E+005
      Log Koc:  5.915 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.016E+006  hours   (3.756E+005 days)
    Half-Life from Model Lake : 9.835E+007  hours   (4.098E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00478         1.16         1000       
   Water     0.744           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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