InChI=1/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3

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Search term: XKJROQIFLGXWEY-UHFFFAOYAT
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Inherent Properties, Identifiers and References

ChemSpider ID:	17591
Empirical Formula:	C₂₉H₅₀
Molecular Weight:	398.7073
Nominal Mass:	398 Da
Average Mass:	398.7073 Da
Monoisotopic Mass:	398.391252 Da

Systematic Name:

SMILES:

C43CCC2C1(CCC(C1CCC2(C)C3(C)CCC5C(C)(C)CCCC45C)CC)C

InChI:

InChI=1/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3

InChIKey:

XKJROQIFLGXWEY-UHFFFAOYAT

Std. InChI:

InChI=1S/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3

Std. InChIKey:

XKJROQIFLGXWEY-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3-Ethyl-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysene

(17-ALPHA)-A'-NEO-30-NORGAMMACERANE

(21-BETA)-A'-NEO-30-NORGAMMACERANE

17BETA(H),21BETA(H)-NOROPANE

28-Nor-17.alpha.(H)-hopane

28-Nor-17.beta.(H)-hopane

3258-87-5 [RN]

36728-72-0 [RN]

53584-60-4 [RN]

ACD/Labs Predicted Properties

ACD/LogP:	12.98	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	12.98	ACD/LogD (pH 7.4):	12.98
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	10000000	ACD/KOC (pH 7.4):	10000000
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.496	Molar Refractivity:	126.13 cm³
Molar Volume:	431.5 cm³	Polarizability:	50 10^-24cm³
Surface Tension:	35.3 dyne/cm	Density:	0.923 g/cm³
Flash Point:	215.7 °C	Enthalpy of Vaporization:	67.89 kJ/mol
Boiling Point:	447.6 °C at 760 mmHg	Vapour Pressure:	8.74E-08 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  1.283e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0445e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E+000  atm-m3/mole
   Group Method:   6.00E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  2.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3619
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5053  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4890
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9026
     BioHC Half-Life (days)     : 799.0850

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 7.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2971 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.556E+007
      Log Koc:  7.817 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.52 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.038  hours
    Half-Life from Model Lake :      189.7  hours   (7.903 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0314          7.95         1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 50, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.80
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.47
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.36
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.29
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00